TCMPG

TCMPGID47759

BASIC INFORMATION

Ingredient name:

cid 23337

Source database:

HERB2.0

Canonical SMILES:

COCC12CCC(C34C2C(OC)C(C3N(C1)C)C1(C2C4CC(C2OC(=O)c2ccccc2)(C(C1O)OC)O)OC(=O)C)OC

Isomeric SMILES:

O([C@@]12C3[C@H]4N(CC5([C@H](C4([C@H]4[C@@H]1C(OC(=O)c1ccccc1)[C@](O)(C4)C(OC)C2O)C(OC)CC5)C3OC)COC)C)C(=O)C

InChI:

InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20?,21-,22?,23?,24-,25?,26?,27?,28?,30-,31+,32?,33+/m0/s1

InChIKey:

FIDOCHXHMJHKRW-VHQVDBNASA-N

IUPAC name:

2-(2,4-dihydroxyphenyl)-5-hydroxy-3-(3-hydroxy-3-methylbutyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one

Molecular formula:

Molecular weight:

615.72

Physicochemical property:

LogS = -3.94, LogD = 1.85, LogP = 1.646

Structure

CROSS REFERENCES

PubChem CID:

23337

CAS ID:

6900-87-4

ChEMBL ID:

SymMap ID:

NPASS ID:

NPC281470

TCMID ID:

10874

TCMSP ID:

MOL011520

TM-MC ID:

HIT ID:

TCM-ID ID:

3627

Drug Bank ID:

HERB ID:

HBIN029816

MEDICINAL CHEMISTRY

QED:

0.41

SAscore:

7.166

Fsp³:

0.758

MCE-18:

217.172

NPscore:

3.081

Lipinski Rule:

Rejected

Pfizer Rule:

Accepted

GSK Rule:

Rejected

Golden Triangle:

Rejected

PAINS:

0 alert(s)

ALARM NMR Rule:

0 alert(s)

BMS Rule:

0 alert(s)

Chelator Rule:

0 alert(s)

ADMET PROPERTIES

Absorption

Caco-2 Permeability:

-5.353

MDCK Permeability:

6.49e-05

Pgp-inhibitor:

0.997

Pgp-substrate:

0.972

F_20%:

0.32

F_30%:

0.408

HIA:

0.833

Distribution

PPB:

19.35%

BBB Penetration:

0.064

VD:

1.133

Fu:

57.10%

Metabolism

CYP1A2 inhibitor:

0.003

CYP1A2 substrate:

0.445

CYP2C19 inhibitor:

0.002

CYP2C19 substrate:

0.755

CYP2C9 inhibitor:

0.003

CYP2C9 substrate:

0.012

CYP2D6 inhibitor:

0.026

CYP2D6 substrate:

0.222

CYP3A4 inhibitor:

0.218

CYP3A4 substrate:

0.472

Excretion

CL:

4.588

T_1/2:

0.102

Toxicity

hERG Blockers:

0.84

H-HT:

0.971

DILI:

0.523

AMES Toxicity:

0.023

Rat Oral Acute Toxicity:

0.313

FDAMDD:

0.157

Skin Sensitization:

0.028

Carcinogencity:

0.003

Eye Corrosion:

0.003

Eye Irritation:

0.005

Respiratory Toxicity:

0.92

Environmental Toxicity

Bioconcentration Factors:

1.492

IGC₅₀:

4.409

LC₅₀FM:

5.628

LC₅₀DM:

8.148

Tox21 Pathway

NR-AR:

0.004

NR-AR-LBD:

0.013

NR-AhR:

0.042

NR-Aromatase:

0.018

NR-ER:

0.071

NR-ER-LBD:

0.172

NR-PPAR-gamma:

0.003

SR-ARE:

0.034

SR-ATAD5:

0.395

SR-HSE:

0.01

SR-MMP:

0.352

SR-p53:

0.879

Toxicophore Rules

Acute Toxicity Rule:

0 alert(s)

Genotoxic Carcinogenicity Rule:

0 alert(s)

NonGenotoxic Carcinogenicity Rule:

0 alert(s)

Skin Sensitization Rule:

0 alert(s)

NonBiodegradable Rule:

1 alert(s)

SureChEMBL Rule:

0 alert(s)

Related Herbs

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