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Basic Information
Basic Information
Structure Compound Image
ID TCMI31195
Ingredient name Phaseolin
Formula C20H18O4
PubChem CID 91572
InChIKey LWTDZKXXJRRKDG-KXBFYZLASA-N
IUPAC name (2R,11R)-17,17-dimethyl-4,12,18-trioxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),5(10),6,8,14(19),15,20-heptaen-7-ol
Canonical SMILES CC1(C=CC2=C(O1)C=CC3=C2OC4C3COC5=C4C=CC(=C5)O)C
Isomeric SMILES CC1(C=CC2=C(O1)C=CC3=C2O[C@@H]4[C@H]3COC5=C4C=CC(=C5)O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 322.4 Volume 328.4 Density 0.981
nHA 4 nHD 1 nRot 0
nRing 5 MaxRing 21 nHet 4
Eye Irritation 0.215 fChar 0 nRig 25
Flexibility 0 Stereo Centers 2 TPSA 47.92
logS -4.0 logP logD 4.0
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) 322.4 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 4 Yes
Number of Hydrogen Bond Donors (NumHDonors) 1 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 0 Yes
Quantitative estimation of drug-likeness  :  0.79
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.536 H-HT 0.944 DILI 0.771
AMES 0.881 Rat Oral Acute Toxicity 0.267 FDAMDD 0.881
Skin Sensitization 0.704 Carcinogencity 0.719 Eye Corrosion 0.003
Eye Irritation 0.215 Respiratory Toxicity 0.851 Bioconcentration Factors 2.51
IGC50 4.893 LC50FM LC50DM 7.079
NR-AR 0.021 NR-AR-LBD 0.247 NR-AhR 0.963
NR-Aromatase 0.861 NR-ER 0.747 NR-ER-LBD 0.608
NR-PPAR-gamma 0.68 SR-ARE 0.83 SR-ATAD5 0.641
SR-HSE 0.898 SR-MMP 0.949
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD14900 Methemoglobinemia 1.4104732484e-02
TCMD22622 Sulfite Oxidase Deficiency, Isolated 1.5065882433e-05
TCMD04066 Cerebellar atrophy 1.5215734863e-02
TCMD21854 Spastic Quadriplegia 1.6397833542e-03
TCMD20464 Respiratory Distress Syndrome, Adult 2.4096915181e-02
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