Details of the Drug

General Information of Drug (ID: DMBYV3M)

Drug Name
TRIPTOCALLINE A
Synonyms Triptocalline A; 201534-10-3
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): 1 Molecular Weight (mw) 442.6
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C28H42O4
IUPAC Name
(2R,4S,4aR,6aS,6aR,6bS,11S,12aS,14aS,14bS)-4,11-dihydroxy-2,4a,6a,6a,9,14a-hexamethyl-1,2,4,5,6,6b,7,8,11,12,12a,13,14,14b-tetradecahydropicene-3,10-dione
Canonical SMILES
C[C@@H]1C[C@@H]2[C@@](CC[C@]3([C@]2(CC[C@@]4([C@@H]3CCC5=C(C(=O)[C@H](C[C@H]54)O)C)C)C)C)([C@@H](C1=O)O)C
InChI
InChI=1S/C28H42O4/c1-15-13-21-26(4,24(32)22(15)30)10-12-27(5)20-8-7-17-16(2)23(31)19(29)14-18(17)25(20,3)9-11-28(21,27)6/h15,18-21,24,29,32H,7-14H2,1-6H3/t15-,18-,19+,20+,21-,24-,25+,26-,27-,28+/m1/s1
InChIKey
UUGCGHAFZPEHIC-OIOGIDCRSA-N
Cross-matching ID
PubChem CID
44559634
CAS Number
201534-10-3
TTD ID
D02DYB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aldose reductase (AKR1B1) TTFBNVI ALDR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Aldose reductase (AKR1B1) DTT AKR1B1 1.08E-20 0.94 1.58
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Structures of new friedelane-type triterpenes and eudesmane-type sesquiterpene and aldose reductase inhibitors from Salacia chinensis. J Nat Prod. 2003 Sep;66(9):1191-6.