Natural Product: ENC003629

NPs Basic Information

Download MOL File
Name
Pestaloficiol Q
Molecular Formula C18H24O5
IUPAC Name*
[(6S)-6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-7-oxo-5,6-dihydro-3H-chromen-4-yl] acetate
SMILES
CC(=CCC1=C2C(=C(CC(O2)(C)C)OC(=O)C)C[C@@H](C1=O)O)C
InChI
InChI=1S/C18H24O5/c1-10(2)6-7-12-16(21)14(20)8-13-15(22-11(3)19)9-18(4,5)23-17(12)13/h6,14,20H,7-9H2,1-5H3/t14-/m0/s1
InChIKey
QOWLJPDMUSNARC-AWEZNQCLSA-N
Synonyms
Pestaloficiol Q
CAS NA
PubChem CID 139584727
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Benzopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Benzopyrans

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: 320.4 ALogp: 2.1
HBD: 1 HBA: 5
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 72.8 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.633

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.873 MDCK Permeability: 0.00002820
Pgp-inhibitor: 0.114 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.545 20% Bioavailability (F20%): 0.96
30% Bioavailability (F30%): 0.185

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.226 Plasma Protein Binding (PPB): 97.31%
Volume Distribution (VD): 1.169 Fu: 7.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.816 CYP1A2-substrate: 0.147
CYP2C19-inhibitor: 0.425 CYP2C19-substrate: 0.192
CYP2C9-inhibitor: 0.759 CYP2C9-substrate: 0.924
CYP2D6-inhibitor: 0.378 CYP2D6-substrate: 0.434
CYP3A4-inhibitor: 0.176 CYP3A4-substrate: 0.211

ADMET: Excretion

Clearance (CL): 3.357 Half-life (T1/2): 0.735

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.514
Drug-inuced Liver Injury (DILI): 0.068 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.547 Maximum Recommended Daily Dose: 0.125
Skin Sensitization: 0.585 Carcinogencity: 0.463
Eye Corrosion: 0.004 Eye Irritation: 0.395
Respiratory Toxicity: 0.126
*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.