Molecule

Thalidasine

AlkaPlorer ID: AK026778

Synonym: None

IUPAC Name: (3S,22S)-10,11,15,16,27-pentamethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(33),7(12),8,10,14(36),15,17,24(35),25,27,30(34),31-dodecaene

Structure

SMILES: COC1=CC=C2C=C1OC1=CC=C(C=C1)C[C@H]1C3=CC(OC)=C(OC)C(=C3CCN1C)OC1=C3C(=CC(OC)=C1OC)CCN(C)[C@H]3C2

InChI: InChI=1S/C39H44N2O7/c1-40-17-15-27-28-22-34(44-5)37(45-6)36(27)48-39-35-25(21-33(43-4)38(39)46-7)14-16-41(2)30(35)19-24-10-13-31(42-3)32(20-24)47-26-11-8-23(9-12-26)18-29(28)40/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1

InChIKey: SVQMVSCWYACSCP-KYJUHHDHSA-N

Reference

Bisbenzylisoquinoline Alkaloids from Thalictrum cultratum. The Structures of Thalrugosinone and Thalpindione

PubChem CID: 159795

CAS: 16623-56-6

LOTUS: LTS0160951

SuperNatural Ⅲ: SN0356589-02

NPASS: NPC227060

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
Thalictrum alpinum	Thalictrum	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Koenigia coriaria	Koenigia	Polygonaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Cryptostegia madagascariensis	Cryptostegia	Apocynaceae	Gentianales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Copris tripartitus	Copris	Scarabaeidae	Coleoptera	Insecta	Arthropoda	Metazoa	Eukaryota
Coleonema pulchellum	Coleonema	Rutaceae	Sapindales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
Tamarix chinensis	Tamarix	Tamaricaceae	Caryophyllales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 652.7880000000001

TPSA？: 71.09

MolLogP？: 7.171000000000009

Number of H-Donors: 0

Number of H-Acceptors: 9

RingCount: 8

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Aspergillus fumigatus	Aspergillus fumigatus	Activity	nan	None	10.1021/np50021a003
Candida albicans	Candida albicans	Activity	nan	None	10.1021/np50021a003
Cryptococcus neoformans	Cryptococcus neoformans	Activity	nan	None	10.1021/np50021a003
Enterococcus faecalis	Enterococcus faecalis	Activity	nan	None	10.1021/np50021a003
Escherichia coli	Escherichia coli	Activity	nan	None	10.1021/np50021a003
Homo sapiens	HT-29	IC50	5500.0	nM	10.1021/np501028u
Klebsiella pneumoniae	Klebsiella pneumoniae	Activity	nan	None	10.1021/np50021a003
Leishmania donovani	Leishmania donovani	IC50	10100.0	nM	10.1021/np501028u
Mus musculus	CCRF S-180	Activity	20.0	%	10.1021/np50025a001
Mus musculus	Ehrlich	Activity	50.0	%	10.1021/np50025a001
Mus musculus	Ehrlich	LD50	520.0	mg.kg-1	10.1021/np50025a001
Mus musculus	Lewis lung carcinoma cell line	Activity	58.0	%	10.1021/np50025a001
Pseudomonas aeruginosa	Pseudomonas aeruginosa	Activity	nan	None	10.1021/np50021a003
Sporothrix schenckii	Sporothrix schenckii	Activity	nan	None	10.1021/np50021a003
Staphylococcus aureus	Staphylococcus aureus	Activity	nan	None	10.1021/np50021a003
Trichophyton mentagrophytes	Trichophyton mentagrophytes	Activity	nan	None	10.1021/np50021a003
None	Unchecked	LD50	300.0	mg.kg-1	10.1021/np50025a001
None	Unchecked	Ratio IC50	0.5	None	10.1021/np501028u