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
Structure
3D MOL 2D MOL
#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
CHEMBL445265
TTD ID
D01OQW
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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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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