Natural Product: ENC005256

NPs Basic Information

Download MOL File
Name
13,14,15,16-tetranorlabd-7-ene-19,6b:12,17-diolide
Molecular Formula C17H22O3
IUPAC Name*
1,12-dimethyl-5-oxatetracyclo[7.6.1.02,7.012,16]hexadec-7-ene-4,11-dione
SMILES
CC12CCCC3(C)C4CC(=O)OCC4=CC(CC1=O)C23
InChI
InChI=1S/C17H22O3/c1-16-4-3-5-17(2)13(18)7-10(15(16)17)6-11-9-20-14(19)8-12(11)16/h6,10,12,15H,3-5,7-9H2,1-2H3/t10-,12-,15+,16+,17+/m0/s1
InChIKey
MBQFBLICGWKOPD-OCNQBYMTSA-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: Organoheterocyclic compou
      • Class: Naphthopyrans
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Naphthopyrans

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: 274.36 ALogp: 2.9
HBD: 0 HBA: 3
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 43.4 Aromatic Rings: 4
Heavy Atoms: 20 QED Weighted: 0.5

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.773 MDCK Permeability: 0.00002820
Pgp-inhibitor: 0.943 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.024
30% Bioavailability (F30%): 0.665

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.921 Plasma Protein Binding (PPB): 62.62%
Volume Distribution (VD): 0.654 Fu: 37.05%

ADMET: Metabolism

CYP1A2-inhibitor: 0.037 CYP1A2-substrate: 0.587
CYP2C19-inhibitor: 0.323 CYP2C19-substrate: 0.87
CYP2C9-inhibitor: 0.175 CYP2C9-substrate: 0.123
CYP2D6-inhibitor: 0.024 CYP2D6-substrate: 0.318
CYP3A4-inhibitor: 0.818 CYP3A4-substrate: 0.497

ADMET: Excretion

Clearance (CL): 17.845 Half-life (T1/2): 0.417

ADMET: Toxicity

hERG Blockers: 0.001 Human Hepatotoxicity (H-HT): 0.07
Drug-inuced Liver Injury (DILI): 0.428 AMES Toxicity: 0.053
Rat Oral Acute Toxicity: 0.661 Maximum Recommended Daily Dose: 0.734
Skin Sensitization: 0.07 Carcinogencity: 0.944
Eye Corrosion: 0.004 Eye Irritation: 0.097
Respiratory Toxicity: 0.952
*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.