Natural Product: ENC004784

NPs Basic Information

Download MOL File
Name
1,10α,13-trihydroxyeremophil-7(11)-en-12,8-olide
Molecular Formula C15H22O5
IUPAC Name*
8,8a-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-5,6,7,8,9,9a-hexahydro-4H-benzo[f][1]benzofuran-2-one
SMILES
CC1CCC(O)C2(O)CC3OC(=O)C(CO)=C3CC12C
InChI
InChI=1S/C15H22O5/c1-8-3-4-12(17)15(19)6-11-9(5-14(8,15)2)10(7-16)13(18)20-11/h8,11-12,16-17,19H,3-7H2,1-2H3/t8-,11+,12+,14+,15-/m0/s1
InChIKey
WCCKEIQXJPAMMG-FAAANYFZSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Terpene lactones
          • Direct Parent: Terpene lactones

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: 282.34 ALogp: 0.5
HBD: 3 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 3
Heavy Atoms: 20 QED Weighted: 0.623

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.399 MDCK Permeability: 0.00000736
Pgp-inhibitor: 0.001 Pgp-substrate: 0.162
Human Intestinal Absorption (HIA): 0.099 20% Bioavailability (F20%): 0.008
30% Bioavailability (F30%): 0.137

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.376 Plasma Protein Binding (PPB): 89.80%
Volume Distribution (VD): 1.488 Fu: 20.30%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.164
CYP2C19-inhibitor: 0.007 CYP2C19-substrate: 0.415
CYP2C9-inhibitor: 0.012 CYP2C9-substrate: 0.23
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.428
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.123

ADMET: Excretion

Clearance (CL): 11.533 Half-life (T1/2): 0.864

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.499
Drug-inuced Liver Injury (DILI): 0.685 AMES Toxicity: 0.248
Rat Oral Acute Toxicity: 0.831 Maximum Recommended Daily Dose: 0.027
Skin Sensitization: 0.094 Carcinogencity: 0.304
Eye Corrosion: 0.003 Eye Irritation: 0.008
Respiratory Toxicity: 0.893
*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.