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 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

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 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

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:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC002181 0.524 D00YWP 0.289
ENC002164 0.524 D04DJN 0.282
ENC001414 0.493 D0U3GL 0.276
ENC003404 0.471 D0K0EK 0.253
ENC004377 0.471 D06XMU 0.253
ENC002200 0.446 D0B4RU 0.253
ENC002098 0.446 D04URO 0.250
ENC004121 0.438 D0Q6NZ 0.247
ENC002063 0.427 D0I1LH 0.245
ENC004602 0.395 D03XOC 0.245
*Note: the compound similarity was calculated by RDKIT.