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Basic Information
Basic Information
Structure Compound Image
ID TCMI25507
Ingredient name Hypocrellin b
Formula C30H24O9
PubChem CID 1023768
InChIKey SBMXTMAIKRQSQE-UHFFFAOYSA-N
IUPAC name 12-acetyl-9,17-dihydroxy-5,10,16,21-tetramethoxy-13-methylhexacyclo[13.8.0.02,11.03,8.04,22.018,23]tricosa-1(15),2(11),3(8),4(22),5,9,12,16,18(23),20-decaene-7,19-dione
Canonical SMILES CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Isomeric SMILES CC1=C(C2=C3C4=C(C1)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC)C(=O)C
Basic Information
Physicochemical Property
Info
Property Value Property Value Property Value
Molecular Weight (MW) 528.5 Volume 520.935 Density 1.014
nHA 9 nHD 2 nRot 5
nRing 6 MaxRing 19 nHet 9
Eye Irritation 0.078 fChar 0 nRig 31
Flexibility 0.161 Stereo Centers 0 TPSA 128.59
logS -7.0 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) 528.5 No
Number of Hydrogen Bond Acceptors (NumHAcceptors) 9 Yes
Number of Hydrogen Bond Donors (NumHDonors) 2 Yes
Wildman-Crippen LogP value (MolLogP) 5.0 No
Number of Rotatable Bonds (NumRotatableBonds) 5 Yes
Quantitative estimation of drug-likeness  :  0.254
Basic Information
Toxicity
Info
Property Value Property Value Property Value
hERG Blockers 0.017 H-HT 0.086 DILI 0.953
AMES 0.155 Rat Oral Acute Toxicity 0.146 FDAMDD 0.094
Skin Sensitization 0.092 Carcinogencity 0.012 Eye Corrosion 0.003
Eye Irritation 0.078 Respiratory Toxicity 0.166 Bioconcentration Factors 0.893
IGC50 3.864 LC50FM LC50DM 6.275
NR-AR 0.007 NR-AR-LBD 0.679 NR-AhR 0.935
NR-Aromatase 0.747 NR-ER 0.174 NR-ER-LBD 0.886
NR-PPAR-gamma 0.011 SR-ARE 0.758 SR-ATAD5 0.868
SR-HSE 0.023 SR-MMP 0.97
Basic Information
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