Natural Product: ENC002735

NPs Basic Information

Download MOL File
Name
(4S,8aR,9S,12S,12aR)-9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
Molecular Formula C14H24O4
IUPAC Name*
(4S,8aR,9S,12S,12aR)-9,12-dihydroxy-4-methyl-1,4,5,6,7,8,8a,9,10,11,12,12a-dodecahydrobenzo[d]oxecin-2-one
SMILES
C[C@H]1CCCC[C@H]2[C@H](CC[C@@H]([C@@H]2CC(=O)O1)O)O
InChI
InChI=1S/C14H24O4/c1-9-4-2-3-5-10-11(8-14(17)18-9)13(16)7-6-12(10)15/h9-13,15-16H,2-8H2,1H3/t9-,10+,11+,12-,13-/m0/s1
InChIKey
VDMSRLJJKGITNQ-QWQWKMKNSA-N
Synonyms
LMA-P1; CHEMBL1761482
CAS NA
PubChem CID 52917997
ChEMBL ID CHEMBL1761482
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Oxocins
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Oxocins

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 256.34 ALogp: 1.6
HBD: 2 HBA: 4
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.652

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.658 MDCK Permeability: 0.00008710
Pgp-inhibitor: 0.202 Pgp-substrate: 0.941
Human Intestinal Absorption (HIA): 0.006 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.498

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.259 Plasma Protein Binding (PPB): 50.15%
Volume Distribution (VD): 0.712 Fu: 26.15%

ADMET: Metabolism

CYP1A2-inhibitor: 0.035 CYP1A2-substrate: 0.095
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.388
CYP2C9-inhibitor: 0.006 CYP2C9-substrate: 0.532
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.027 CYP3A4-substrate: 0.183

ADMET: Excretion

Clearance (CL): 11.59 Half-life (T1/2): 0.846

ADMET: Toxicity

hERG Blockers: 0.035 Human Hepatotoxicity (H-HT): 0.39
Drug-inuced Liver Injury (DILI): 0.434 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.02 Maximum Recommended Daily Dose: 0.517
Skin Sensitization: 0.938 Carcinogencity: 0.699
Eye Corrosion: 0.961 Eye Irritation: 0.786
Respiratory Toxicity: 0.688
*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.