Natural Product: ENC003340

NPs Basic Information

Download MOL File
Name
(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
Molecular Formula C17H22O5
IUPAC Name*
(1S,4S,5S,7R,8S,12R)-5,12-dihydroxy-4-methyl-7-prop-1-en-2-yl-3,14-dioxatetracyclo[10.2.1.02,10.04,8]pentadec-2(10)-en-11-one
SMILES
CC(=C)[C@@H]1C[C@@H]([C@@]2([C@H]1CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)C)O
InChI
InChI=1S/C17H22O5/c1-8(2)9-5-13(18)16(3)11(9)4-10-14(22-16)12-6-17(20,7-21-12)15(10)19/h9,11-13,18,20H,1,4-7H2,2-3H3/t9-,11-,12-,13-,16-,17+/m0/s1
InChIKey
IGDRQSDOUVIHQM-VMEHZNMRSA-N
Synonyms
CHEMBL3754388
CAS NA
PubChem CID 127035630
ChEMBL ID CHEMBL3754388
*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: 306.4 ALogp: 0.6
HBD: 2 HBA: 5
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 76.0 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.719

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.916 MDCK Permeability: 0.00001350
Pgp-inhibitor: 0.018 Pgp-substrate: 0.846
Human Intestinal Absorption (HIA): 0.017 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.119

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.875 Plasma Protein Binding (PPB): 58.74%
Volume Distribution (VD): 1.193 Fu: 47.62%

ADMET: Metabolism

CYP1A2-inhibitor: 0.023 CYP1A2-substrate: 0.533
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.031
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.084
CYP3A4-inhibitor: 0.025 CYP3A4-substrate: 0.484

ADMET: Excretion

Clearance (CL): 5.622 Half-life (T1/2): 0.272

ADMET: Toxicity

hERG Blockers: 0.219 Human Hepatotoxicity (H-HT): 0.905
Drug-inuced Liver Injury (DILI): 0.657 AMES Toxicity: 0.35
Rat Oral Acute Toxicity: 0.819 Maximum Recommended Daily Dose: 0.827
Skin Sensitization: 0.372 Carcinogencity: 0.763
Eye Corrosion: 0.004 Eye Irritation: 0.026
Respiratory Toxicity: 0.891
*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
ENC002719 0.686 D0P0HT 0.257
ENC003338 0.635 D03HYX 0.239
ENC006127 0.595 D03BLF 0.239
ENC006129 0.564 D0IT2G 0.239
ENC003341 0.554 D0FL5V 0.239
ENC002720 0.538 D07DVK 0.239
ENC003657 0.538 D0CW1P 0.239
ENC002721 0.532 D0V9DZ 0.231
ENC006126 0.506 D0CZ1Q 0.231
ENC003344 0.469 D08PIQ 0.231
*Note: the compound similarity was calculated by RDKIT.