Molecule

Deserpidine

AlkaPlorer ID: AK009208

Synonym: None

IUPAC Name: methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Structure

SMILES: COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@@H](OC(=O)C2=CC(OC)=C(OC)C(OC)=C2)[C@@H]1OC)C1=CC=CC=C1N4

InChI: InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1

InChIKey: CVBMAZKKCSYWQR-WCGOZPBSSA-N

Reference

Comparative metabolomic responses to gibberellic acid and 6-benzylaminopurine in Cunila menthoides Benth. (Lamiaceae): a contribution to understand the metabolic pathways

PubChem CID: 8550

LOTUS: LTS0014722

NPASS: NPC191489

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Rauvolfia vomitoria	Rauvolfia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Rauvolfia serpentina	Rauvolfia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 578.6620000000003

TPSA？: 108.55

MolLogP？: 4.162500000000003

Number of H-Donors: 1

Number of H-Acceptors: 9

RingCount: 6

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Adenosine A1 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A2a receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Adenosine A3 receptor	AC50	15800.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-1a adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2a adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2b adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Alpha-2c adrenergic receptor	AC50	12000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-1 adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Beta-2 adrenergic receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Bradykinin B2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cannabinoid CB1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cholecystokinin A receptor	AC50	34400.1	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cholecystokinin B receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Cyclooxygenase-2	AC50	20199.9	nM	10.1038/s41467-023-40064-9
Homo sapiens	Delta opioid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	DNA polymerase kappa	Potency	3981.1	nM	None
Homo sapiens	Dopamine D1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine D3 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Dopamine transporter	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Equilibrative nucleoside transporter 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Estrogen receptor alpha	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Geminin	Potency	3349.8	nM	None
Homo sapiens	Ghrelin receptor	AC50	24600.3	nM	10.1038/s41467-023-40064-9
Homo sapiens	Glucocorticoid receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	HERG	AC50	2449.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H1 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histamine H2 receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Histone acetyltransferase GCN5	Potency	7079.5	nM	None
Homo sapiens	Histone-lysine N-methyltransferase, H3 lysine-9 specific 3	Potency	1122.0	nM	None
Homo sapiens	Kappa opioid receptor	AC50	13694.9	nM	10.1038/s41467-023-40064-9
Homo sapiens	Melanocortin receptor 3	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Melanocortin receptor 4	AC50	8600.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	7943.3	nM	None
Homo sapiens	Monoamine oxidase A	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Motilin receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Mu opioid receptor	AC50	8300.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M2	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Muscarinic acetylcholine receptor M3	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuronal acetylcholine receptor protein alpha-4 subunit	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Neuropeptide Y receptor type 1	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Norepinephrine transporter	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 3A	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Phosphodiesterase 4D	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Pregnane X receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Progesterone receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 1a (5-HT1a) receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2a (5-HT2a) receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2b (5-HT2b) receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 2c (5-HT2c) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin 3a (5-HT3a) receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Serotonin transporter	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Thromboxane A2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Type-1 angiotensin II receptor	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	841.4	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	1059.3	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	1188.6	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	14963.1	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 1	Potency	56234.1	nM	None
Homo sapiens	Vasopressin V1a receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vasopressin V2 receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Homo sapiens	Vitamin D receptor	Potency	35481.3	nM	None
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	IC50	200.0	ug.mL-1	10.1021/np50073a012
Mus musculus	Nuclear receptor ROR-gamma	Potency	7079.5	nM	None
Plasmodium falciparum	Plasmodium falciparum	Potency	379.3	nM	None
Rattus norvegicus	Androgen Receptor	AC50	30000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Cyclooxygenase-1	AC50	34299.7	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	GABA receptor alpha-1 subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Glutamate (NMDA) receptor subunit zeta 1	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Rattus norvegicus	Peripheral myelin protein 22	Potency	907.4	nM	None
Rattus norvegicus	Peripheral myelin protein 22	Potency	3978.1	nM	None
Rattus norvegicus	Voltage-gated L-type calcium channel alpha-1C subunit	AC50	10000.0	nM	10.1038/s41467-023-40064-9
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	Hit score	0.0138	None	10.1101/2020.04.21.054387
None	Unchecked	Potency	2511.9	nM	None
None	Unchecked	Potency	3548.1	nM	None
None	Unchecked	Potency	5011.9	nM	None
None	Unchecked	Potency	5102.8	nM	None
None	Unchecked	Potency	8912.5	nM	None
None	Unchecked	Potency	10000.0	nM	None
None	Unchecked	Potency	31622.8	nM	None