Trabectedin
AlkaPlorer ID: AK316205
Synonym: Ecteinascidin 743, Yondelis, ET 743, NSC 648766
IUPAC Name: (5,6',12-trihydroxy-6,7'-dimethoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-3,4-dihydro-2H-isoquinoline]-22-yl) acetate
Structure
SMILES: COC1=CC2=C(C=C1O)CCNC21CSC2C3=C(OC(C)=O)C(C)=C4OCOC4=C3C(COC1=O)N1C(O)C3CC4=CC(C)=C(OC)C(O)=C4C(C21)N3C
InChI: InChI=1S/C39H43N3O11S/c1-16-9-20-10-22-37(46)42-23-13-50-38(47)39(21-12-25(48-5)24(44)11-19(21)7-8-40-39)14-54-36(30(42)29(41(22)4)26(20)31(45)32(16)49-6)28-27(23)35-34(51-15-52-35)17(2)33(28)53-18(3)43/h9,11-12,22-23,29-30,36-37,40,44-46H,7-8,10,13-15H2,1-6H3
InChIKey: PKVRCIRHQMSYJX-UHFFFAOYSA-N
Reference
Antitumor tetrahydroisoquinoline alkaloids from the colonial ascidian Ecteinascidia turbinata
PubChem CID: 3199
CAS: 114899-77-3
LOTUS: LTS0078898
COCONUT: CNP0107370.8
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ecteinascidia turbinata | Ecteinascidia | Perophoridae | Phlebobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 761.8500000000001
TPSA？: 168.72
MolLogP？: 3.413240000000002
Number of H-Donors: 4
Number of H-Acceptors: 15
RingCount: 10
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|