Details of the Drug

General Information of Drug (ID: DMRQVW9)

• Drug Name: Anthoptilide C
• Synonyms: Anthoptilide C; CHEMBL496433

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 444.5
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C25H32O7
  IUPAC Name: [(1S,7S,8Z,12R,13S,14R)-14-acetyloxy-4,9,13,17-tetramethyl-5,15-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-3,8,16-trien-12-yl] propanoate
  Canonical SMILES: CCC(=O)O[C@@H]1CC/C(=C\\[C@H]2C(=C(C(=O)O2)C)C[C@@H]3[C@@]1([C@H](C(=O)C=C3C)OC(=O)C)C)/C
  InChI: InChI=1S/C25H32O7/c1-7-22(28)32-21-9-8-13(2)10-20-17(15(4)24(29)31-20)12-18-14(3)11-19(27)23(25(18,21)6)30-16(5)26/h10-11,18,20-21,23H,7-9,12H2,1-6H3/b13-10-/t18-,20-,21+,23-,25-/m0/s1
  InChIKey: SOZYLLOAOCBQFQ-GUNDZKFLSA-N
• Cross-matching ID:
  PubChem CID: 21775681
  TTD ID: D0XE8T

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]

References

• [1] Anthoptilides A-E, new Briarane diterpenes from the Australian sea pen Anthoptilum cf. kukenthali. J Nat Prod. 2000 Mar;63(3):318-21.