NPs Basic Information

Name
Ilicicolin H
Molecular Formula C27H31NO4
IUPAC Name*
3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one
SMILES
C/C=C/[C@@H]1[C@H]2C[C@H](CC[C@@H]2C(=C[C@H]1C(=O)C3=C(C(=CNC3=O)C4=CC=C(C=C4)O)O)C)C
InChI
InChI=1S/C27H31NO4/c1-4-5-20-21-12-15(2)6-11-19(21)16(3)13-22(20)25(30)24-26(31)23(14-28-27(24)32)17-7-9-18(29)10-8-17/h4-5,7-10,13-15,19-22,29H,6,11-12H2,1-3H3,(H2,28,31,32)/b5-4+/t15-,19+,20+,21-,22+/m0/s1
InChIKey
BYVVOONSAAQMKI-RFKCMYLBSA-N
Synonyms
Ilicicolin H; Illicicolin H; Ilicicolin-H; 12689-26-8; XG38FSS45W; CHEBI:77772; 2(1H)-Pyridinone, 4-hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)-; 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one; 4-Hydroxy-5-(4-hydroxyphenyl)-3-(((1R,2S,4aS,7S,8aR)-1,2,4a,5,6,7,8,8a-octahydro-4,7-dimethyl-1-(1E)-1-propen-1-yl-2-naphthalenyl)carbonyl)-2(1H)-pyridinone; UNII-XG38FSS45W; CHEMBL2179949; ACon1_001993; ZINC14515798; BRD-K66794435-001-01-7; BRD-K66794435-001-02-5; Q27147370; 3-({(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(1E)-prop-1-en-1-yl]-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl}carbonyl)-4-hydroxy-5-(4-hydroxyphenyl)pyridin-2(1H)-one; 3-[(1R,2S,4aS,7S,8aR)-4,7-dimethyl-1-[(E)-prop-1-enyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-2-carbonyl]-2-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-4-one
CAS 12689-26-8
PubChem CID 54704283
ChEMBL ID CHEMBL2179949
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Pyridines and derivatives
        • Subclass: Phenylpyridines
          • Direct Parent: Phenylpyridines

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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NPs Physi-Chem Properties

Molecular Weight: 433.5 ALogp: 5.0
HBD: 3 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 86.6 Aromatic Rings: 4
Heavy Atoms: 32 QED Weighted: 0.428

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.876 MDCK Permeability: 0.00000780
Pgp-inhibitor: 0.002 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.134 20% Bioavailability (F20%): 0.312
30% Bioavailability (F30%): 0.11

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 99.75%
Volume Distribution (VD): 0.309 Fu: 1.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.901 CYP1A2-substrate: 0.273
CYP2C19-inhibitor: 0.919 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.922 CYP2C9-substrate: 0.973
CYP2D6-inhibitor: 0.846 CYP2D6-substrate: 0.296
CYP3A4-inhibitor: 0.907 CYP3A4-substrate: 0.154

ADMET: Excretion

Clearance (CL): 2.435 Half-life (T1/2): 0.174

ADMET: Toxicity

hERG Blockers: 0.477 Human Hepatotoxicity (H-HT): 0.545
Drug-inuced Liver Injury (DILI): 0.894 AMES Toxicity: 0.124
Rat Oral Acute Toxicity: 0.77 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.909 Carcinogencity: 0.302
Eye Corrosion: 0.003 Eye Irritation: 0.016
Respiratory Toxicity: 0.961
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.