General Information of Drug (ID: DMKLVSO)

Drug Name
Palodesangren C
Synonyms Palodesangren C
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) 482.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H26O6
IUPAC Name
(4R,4aS,5S,12bR)-5-(4-hydroxy-2-methoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-4,4a,5,12b-tetrahydro-3H-isochromeno[4,3-g]chromen-9-one
Canonical SMILES
CC1=C[C@@H]2[C@H]([C@@H](C1)C3=CC=C(C=C3)O)[C@H](OC4=C2C=C5C=CC(=O)OC5=C4)C6=C(C=C(C=C6)O)OC
InChI
InChI=1S/C30H26O6/c1-16-11-22(17-3-6-19(31)7-4-17)29-24(12-16)23-13-18-5-10-28(33)35-25(18)15-27(23)36-30(29)21-9-8-20(32)14-26(21)34-2/h3-10,12-15,22,24,29-32H,11H2,1-2H3/t22-,24-,29-,30+/m0/s1
InChIKey
PRFNZHGCOFIZAC-ZKQAZLPASA-N
Cross-matching ID
PubChem CID
10696160
TTD ID
D0A7YH

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Androgen receptor (AR) TTS64P2 ANDR_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
Androgen receptor (AR) DTT AR 2.13E-01 -0.07 -0.11
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Antiandrogenic natural Diels--Alder-type adducts from Brosimum rubescens. J Nat Prod. 1997 Oct;60(10):997-1002.