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Basic Information
Basic Information
Structure Compound Image
ID TCMI33237
Ingredient name Sativoside B1
Formula C63H106O35
PubChem CID 14464368
InChIKey QYITWZRZMMUYMO-UHFFFAOYSA-N
IUPAC name 2-[4-[16-[5-[3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,19-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Canonical SMILES CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Isomeric SMILES CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)C)O)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 1423.5 Volume 1311.74 Density 1.085
nHA 35 nHD 22 nRot 22
nRing 11 MaxRing 20 nHet 35
Eye Irritation 0.0 fChar 0 nRig 60
Flexibility 0.367 Stereo Centers 43 TPSA 565.05
logS 1.0 logP logD -3.0
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) 1423.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 35 Yes
Number of Hydrogen Bond Donors (NumHDonors) 22 Yes
Wildman-Crippen LogP value (MolLogP) -5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 22 Yes
Quantitative estimation of drug-likeness  :  0.045
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.021 H-HT 0.151 DILI 0.017
AMES 0.026 Rat Oral Acute Toxicity 0.735 FDAMDD 0.001
Skin Sensitization 0.0 Carcinogencity 0.008 Eye Corrosion 0.002
Eye Irritation 0.0 Respiratory Toxicity 0 Bioconcentration Factors 0.929
IGC50 3.344 LC50FM LC50DM 5.357
NR-AR 0 NR-AR-LBD 0.129 NR-AhR 0
NR-Aromatase 0.696 NR-ER 0.366 NR-ER-LBD 0.822
NR-PPAR-gamma 0.234 SR-ARE 0.563 SR-ATAD5 0.99
SR-HSE 0.007 SR-MMP 0.454
Basic Information
Related Targets
Basic Information
Related Chinese Medicinal Materials
Basic Information
Related Diseases
Info
ID Disease P_value
TCMD11312 Hypomagnesemia 2, renal 1.0000552800e-03
TCMD18292 Peliosis Hepatis 1.0024265071e-02
TCMD19827 Puerperal Disorders 1.0028361845e-05
TCMD08585 Familial primary pulmonary hypertension 1.0047600847e-08
TCMD01704 Anti-Glomerular Basement Membrane Disease 1.0064256269e-03
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