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Basic Information
Basic Information
Structure Compound Image
ID TCMI17064
Ingredient name Antioside
Formula C29H44O10
PubChem CID 441843
InChIKey VRDSLDHRGHMDAC-KDCJLTIJSA-N
IUPAC name 3-[(3S,5S,8R,9S,10R,12R,13S,14S,17R)-5,12,14-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C4CC(C5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Isomeric SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)C)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 552.29 Volume 541.431 Density 1.02
nHA 10 nHD 6 nRot 3
nRing 6 MaxRing 17 nHet 10
Eye Irritation 0.015 fChar 0 nRig 32
Flexibility 0.094 Stereo Centers 14 TPSA 166.14
logS -3.0 logP logD 0.0
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) 552.29 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 10 Yes
Number of Hydrogen Bond Donors (NumHDonors) 6 Yes
Wildman-Crippen LogP value (MolLogP) 1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 3 Yes
Quantitative estimation of drug-likeness  :  0.215
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.112 H-HT 0.301 DILI 0.032
AMES 0.53 Rat Oral Acute Toxicity 0.821 FDAMDD 0.963
Skin Sensitization 0.651 Carcinogencity 0.585 Eye Corrosion 0.003
Eye Irritation 0.015 Respiratory Toxicity 0.98 Bioconcentration Factors 0.61
IGC50 2.97 LC50FM LC50DM 4.488
NR-AR 0.975 NR-AR-LBD 0.998 NR-AhR 0.006
NR-Aromatase 0.97 NR-ER 0.898 NR-ER-LBD 0.026
NR-PPAR-gamma 0.814 SR-ARE 0.923 SR-ATAD5 0.873
SR-HSE 0.07 SR-MMP 0.952
Basic Information
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Basic Information
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Basic Information
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Info
ID Disease P_value
TCMD09574 Glioblastoma Multiforme 1.1520832631e-02
TCMD23649 Undifferentiated carcinoma 1.1533441803e-03
TCMD04844 Chronic Obstructive Airway Disease 1.1565701566e-03
TCMD02065 Ataxia Telangiectasia 1.1588213586e-02
TCMD03590 Carcinoma of urinary bladder, invasive 1.1615928200e-03
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