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Basic Information
Basic Information
Structure Compound Image
ID TCMI04837
Ingredient name 10-Hydroxycascaroside D
Formula C27H32O14
PubChem CID 21577054
InChIKey BHCKOSBGQAWGRY-SSLVZKOYSA-N
IUPAC name (10S)-1,10-dihydroxy-3-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracen-9-one
Canonical SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)CO)O)O)O)O)C=CC=C3OC5C(C(C(C(O5)CO)O)O)O
Isomeric SMILES CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=CC=C3O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 580.18 Volume 537.374 Density 1.08
nHA 14 nHD 10 nRot 5
nRing 5 MaxRing 14 nHet 14
Eye Irritation 0.082 fChar 0 nRig 29
Flexibility 0.172 Stereo Centers 11 TPSA 247.06
logS -1.0 logP logD -1.0
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) 580.18 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 14 Yes
Number of Hydrogen Bond Donors (NumHDonors) 10 Yes
Wildman-Crippen LogP value (MolLogP) -1.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.165
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.198 H-HT 0.128 DILI 0.883
AMES 0.318 Rat Oral Acute Toxicity 0.027 FDAMDD 0.003
Skin Sensitization 0.134 Carcinogencity 0.081 Eye Corrosion 0.003
Eye Irritation 0.082 Respiratory Toxicity 0.012 Bioconcentration Factors 0.668
IGC50 3.132 LC50FM LC50DM 4.987
NR-AR 0.711 NR-AR-LBD 0.35 NR-AhR 0.143
NR-Aromatase 0.787 NR-ER 0.346 NR-ER-LBD 0.023
NR-PPAR-gamma 0.025 SR-ARE 0.109 SR-ATAD5 0.057
SR-HSE 0.005 SR-MMP 0.169
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD19456 Primary malignant neoplasm of lung 3.1969176093e-02
TCMD03583 Carcinoma of lung 3.4919667545e-02
TCMD14164 Malignant neoplasm of lung 3.6810493715e-02
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