Molecule

Tetrandrine; (±)-form

AlkaPlorer ID: AK303041

Synonym: None

IUPAC Name: 9,20,21,25-tetramethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaene

Structure

SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)CC1C3=C(C=C(OC)C(=C3)OC3=C4C(=CC(OC)=C3OC)CCN(C)C4C2)CCN1C

InChI: InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3

InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N

Reference

Alkaloids ofBerberis crataegina

PubChem CID: 5422

CAS: 518-34-3

LOTUS: LTS0256833

SuperNatural Ⅲ: SN0421318-05

NPASS: NPC317145

COCONUT: CNP0141025.9

data_source: manually

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Astragalus membranaceus	Astragalus	Fabaceae	Fabales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aristolochia heterophylla	Aristolochia	Aristolochiaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Aristolochia debilis	Aristolochia	Aristolochiaceae	Piperales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Thalictrum foliolosum	Thalictrum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stephania hernandifolia	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Stephania tetrandra	Stephania	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cyclea barbata	Cyclea	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Berberis thunbergii	Berberis	Berberidaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cissampelos pareira	Cissampelos	Menispermaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 622.7620000000001

TPSA？: 61.860000000000014

MolLogP？: 7.162400000000009

Number of H-Donors: 0

Number of H-Acceptors: 8

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Arachidonate 15-lipoxygenase, type II	Potency	12589.3	nM	None
Homo sapiens	Menin/Histone-lysine N-methyltransferase MLL	Potency	28183.8	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	3662.6	nM	None
Homo sapiens	Tyrosyl-DNA phosphodiesterase 1	Potency	44668.4	nM	None
Homo sapiens	Ubiquitin carboxyl-terminal hydrolase 2	Potency	10000.0	nM	None
Mus musculus	Nuclear receptor ROR-gamma	Potency	35481.3	nM	None
Rattus norvegicus	Inositol monophosphatase 1	Potency	1584.9	nM	None
None	NON-PROTEIN TARGET	Potency	10583.9	nM	None
None	NON-PROTEIN TARGET	Potency	11875.4	nM	None
None	NON-PROTEIN TARGET	Potency	13324.4	nM	None
None	Unchecked	Potency	1584.9	nM	None
None	Unchecked	Potency	11220.2	nM	None
None	Unchecked	Potency	25118.9	nM	None