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]

• #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

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]

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.