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Basic Information
Basic Information
Structure Compound Image
ID TCMI13863
Ingredient name Andrographolide
Formula C20H30O5
PubChem CID 5318517
InChIKey BOJKULTULYSRAS-OTESTREVSA-N
IUPAC name (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one
Canonical SMILES CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
Isomeric SMILES C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 350.4 Volume 364.849 Density 0.96
nHA 5 nHD 3 nRot 3
nRing 3 MaxRing 10 nHet 5
Eye Irritation 0.149 fChar 0 nRig 19
Flexibility 0.158 Stereo Centers 6 TPSA 86.99
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) 350.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 5 Yes
Number of Hydrogen Bond Donors (NumHDonors) 3 Yes
Wildman-Crippen LogP value (MolLogP) 2.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.411
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.076 H-HT 0.094 DILI 0.093
AMES 0.236 Rat Oral Acute Toxicity 0.936 FDAMDD 0.986
Skin Sensitization 0.616 Carcinogencity 0.113 Eye Corrosion 0.011
Eye Irritation 0.149 Respiratory Toxicity 0.967 Bioconcentration Factors 0.604
IGC50 4.248 LC50FM LC50DM 7.078
NR-AR 0.749 NR-AR-LBD 0.861 NR-AhR 0.005
NR-Aromatase 0.691 NR-ER 0.617 NR-ER-LBD 0.011
NR-PPAR-gamma 0.015 SR-ARE 0.795 SR-ATAD5 0.016
SR-HSE 0.436 SR-MMP 0.259
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD04314 Chemical and Drug Induced Liver Injury 1.0018291963e-04
TCMD00109 Abnormalities, Radiation-Induced 1.0033544402e-02
TCMD20354 REM Sleep Behavior Disorder 1.0069479053e-06
TCMD11086 Hypersensitivity, Delayed 1.0103996473e-05
TCMD01659 Anorexia Nervosa 1.0159879839e-05
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