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Basic Information
Basic Information
Structure Compound Image
ID TCMI02142
Ingredient name Lucidenic acid P
Formula C29H42O8
PubChem CID 11203160
InChIKey QPEKELRREXLZJP-WGULIUFBSA-N
IUPAC name (4R)-4-[(3S,5R,7S,10S,12S,13R,14R,17R)-12-acetyloxy-3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Canonical SMILES CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)OC(=O)C)C)C
Isomeric SMILES C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)OC(=O)C)C)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 518.6 Volume 533.054 Density 0.972
nHA 8 nHD 3 nRot 6
nRing 4 MaxRing 17 nHet 8
Eye Irritation 0.016 fChar 0 nRig 24
Flexibility 0.25 Stereo Centers 9 TPSA 138.2
logS -4.0 logP logD 2.0
Basic Information
Drug-likeness
Info
Lipinski rule-of-five:(All of the following data projections are from ADMET)
Term Value Judgment
The average molecular weight (MolWt) 518.6 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 8 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 3.0 No
Number of Rotatable Bonds (NumRotatableBonds) 6 Yes
Quantitative estimation of drug-likeness  :  0.471
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.024 H-HT 0.439 DILI 0.122
AMES 0.028 Rat Oral Acute Toxicity 0.91 FDAMDD 0.972
Skin Sensitization 0.609 Carcinogencity 0.1 Eye Corrosion 0.026
Eye Irritation 0.016 Respiratory Toxicity 0.969 Bioconcentration Factors 0.372
IGC50 3.874 LC50FM LC50DM 7.022
NR-AR 0.934 NR-AR-LBD 0.906 NR-AhR 0.108
NR-Aromatase 0.755 NR-ER 0.228 NR-ER-LBD 0.036
NR-PPAR-gamma 0.265 SR-ARE 0.419 SR-ATAD5 0.505
SR-HSE 0.174 SR-MMP 0.937
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11170 Hyperuricemia 1.0005547431e-02
TCMD07590 Endocrine System Diseases 1.0208340311e-02
TCMD11198 Hypoalbuminemia 1.0300260876e-02
TCMD07630 Endometrioid adenoma 1.0392593436e-02
TCMD04298 Chagas' disease without mention of organ involvement 1.0428548863e-04
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