Natural Product: ENC001525

NPs Basic Information

Download MOL File
Name
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
Molecular Formula C8H10O4
IUPAC Name*
(1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILES
C[C@]12[C@H](C(=CC(=O)[C@H]1O2)OC)O
InChI
InChI=1S/C8H10O4/c1-8-6(10)5(11-2)3-4(9)7(8)12-8/h3,6-7,10H,1-2H3/t6-,7+,8-/m0/s1
InChIKey
AIVUQNKTJDAYQX-RNJXMRFFSA-N
Synonyms
(4s,5s,6s)-5,6-epoxy-4-hydroxy-3-methoxy-5-methyl-cyclohex-2-en-1-one; (1S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one; (4S,5S,6S)-4-Hydroxy-3-methoxy-5-methyl-5,6- epoxycyclohex-2-en-1-one; (1beta)-4-Methoxy-5alpha-hydroxy-6beta-methyl-7-oxabicyclo[4.1.0]hepta-3-ene-2-one; 7-Oxabicyclo[4.1.0]hept-3-en-2-one, 5-hydroxy-4-methoxy-6-methyl-, (1S,5S,6S)-
CAS NA
PubChem CID 5275343
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Carbonyl compounds
          • Direct Parent: Cyclohexenones

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: 170.16 ALogp: -0.9
HBD: 1 HBA: 4
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 59.1 Aromatic Rings: 2
Heavy Atoms: 12 QED Weighted: 0.565

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.556 MDCK Permeability: 0.00001930
Pgp-inhibitor: 0.002 Pgp-substrate: 0.006
Human Intestinal Absorption (HIA): 0.014 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.01

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.858 Plasma Protein Binding (PPB): 27.50%
Volume Distribution (VD): 1.112 Fu: 80.38%

ADMET: Metabolism

CYP1A2-inhibitor: 0.012 CYP1A2-substrate: 0.886
CYP2C19-inhibitor: 0.021 CYP2C19-substrate: 0.859
CYP2C9-inhibitor: 0.005 CYP2C9-substrate: 0.078
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.303
CYP3A4-inhibitor: 0.007 CYP3A4-substrate: 0.413

ADMET: Excretion

Clearance (CL): 8.745 Half-life (T1/2): 0.915

ADMET: Toxicity

hERG Blockers: 0.042 Human Hepatotoxicity (H-HT): 0.112
Drug-inuced Liver Injury (DILI): 0.834 AMES Toxicity: 0.506
Rat Oral Acute Toxicity: 0.818 Maximum Recommended Daily Dose: 0.031
Skin Sensitization: 0.252 Carcinogencity: 0.727
Eye Corrosion: 0.948 Eye Irritation: 0.877
Respiratory Toxicity: 0.058
*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
ENC005472 1.000 D03SKD 0.198
ENC005579 0.465 D0U4VT 0.188
ENC004165 0.426 D0X5KF 0.188
ENC004166 0.426 D06XMU 0.182
ENC004965 0.413 D0R9VR 0.179
ENC004966 0.413 D09JBP 0.176
ENC004964 0.354 D0L1WV 0.174
ENC004168 0.347 D0K7LU 0.174
ENC004167 0.347 D03DIG 0.173
ENC003147 0.346 D0T6RC 0.173
*Note: the compound similarity was calculated by RDKIT.