Details of the Drug

General Information of Drug (ID: DMHIW2L)

• Drug Name: ALBANOL A
• Synonyms: Mulberrofuran G; Albanol A; 87085-00-5; NSC649229; iso-mulbel-rochromene; NSC 649229; AC1L51ZD; SCHEMBL4926236; AKOS032948258; 3aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]-benzopyran-4,11-diol, 8a-(2,4-dihydroxphenyl)-1,8a,13b,13c-tetrahydro-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (3a,S,8aS,13bS,13cR)-

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 562.6
  Logarithm of the Partition Coefficient (xlogp); 6
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 5
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C34H26O8
  IUPAC Name: (1S,9R,13R,21S)-1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,11,14,16,18-heptaene-5,15-diol
  Canonical SMILES: CC1=C[C@@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
  InChI: InChI=1S/C34H26O8/c1-16-8-23-22-6-4-21(37)15-30(22)41-34(25-7-5-19(35)13-26(25)38)33(23)24(9-16)32-27(39)10-18(12-31(32)42-34)28-11-17-2-3-20(36)14-29(17)40-28/h2-7,9-15,23-24,33,35-39H,8H2,1H3/t23-,24-,33-,34+/m0/s1
  InChIKey: MJJWBJFYYRAYKU-OPKNDJPNSA-N
• Cross-matching ID:
  PubChem CID: 9959532
  ChEBI ID: CHEBI:2544
  TTD ID: D01OQW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

References

• [1] Aromatase inhibitors from Broussonetia papyrifera. J Nat Prod. 2001 Oct;64(10):1286-93.