Details of the Drug

General Information of Drug (ID: DM28TXP)

Drug Name
SYMBIOPOLYOL
Synonyms SYMBIOPOLYOL
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
4		 Molecular Weight 1243.5
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 42
Hydrogen Bond Donor Count 17
Hydrogen Bond Acceptor Count 23
Chemical Identifiers
Formula
C60H99NaO23S
IUPAC Name
sodium;[(6E,10E,16R,17S,19S,22E,24R,25S)-25-[(2R,3R,4R,6R)-6-[(1R,5S,6R)-6-[(2R,4R,5R,6R)-6-[(1S,2R,3E,7E,9E,11E)-1,2-dihydroxyhexadeca-3,7,9,11,15-pentaenyl]-4,5-dihydroxyoxan-2-yl]-1,5,6-trihydroxy-4-methylidenehexyl]-3,4-dihydroxyoxan-2-yl]-8,13,14,16,17,19,24,25-octahydroxy-15,22-dimethylpentacosa-6,10,22-trienyl] sulfate
Canonical SMILES
CC([C@H]([C@H](C[C@H](CC/C(=C/[C@H]([C@@H]([C@H]1[C@@H]([C@@H](C[C@@H](O1)[C@@H](CCC(=C)[C@@H]([C@H]([C@H]2C[C@H]([C@H]([C@@H](O2)[C@H]([C@@H](/C=C/CC/C=C/C=C/C=C/CCC=C)O)O)O)O)O)O)O)O)O)O)O)/C)O)O)O)C(C(C/C=C/CC(/C=C/CCCCCOS(=O)(=O)[O-])O)O)O.[Na+]
InChI
InChI=1S/C60H100O23S.Na/c1-5-6-7-8-9-10-11-12-13-14-17-20-26-44(65)54(73)59-57(76)48(69)36-50(83-59)58(77)51(70)38(3)29-31-42(63)49-35-47(68)56(75)60(82-49)55(74)45(66)33-37(2)28-30-41(62)34-46(67)53(72)39(4)52(71)43(64)27-22-21-25-40(61)24-19-16-15-18-23-32-81-84(78,79)80;/h5,8-13,19-22,24,26,33,39-77H,1,3,6-7,14-18,23,25,27-32,34-36H2,2,4H3,(H,78,79,80);/q;+1/p-1/b9-8+,11-10+,13-12+,22-21+,24-19+,26-20+,37-33+;/t39?,40?,41-,42+,43?,44+,45+,46-,47+,48+,49+,50+,51-,52?,53+,54-,55-,56+,57+,58-,59-,60-;/m0./s1
InChIKey
FTLCRLMIOGRCRI-ZJJHBUFWSA-M
Cross-matching ID
PubChem CID
46872950
TTD ID
D04RGN
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
VCAM-1 messenger RNA (VCAM1 mRNA) TTHCEF6 VCAM1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Symbiopolyol, a VCAM-1 inhibitor from a symbiotic dinoflagellate of the jellyfish Mastigias papua. J Nat Prod. 2010 Jul 23;73(7):1318-22.