Natural Product: ENC006007

NPs Basic Information

Download MOL File
Name
(1S,3R,7S,8S,8aR)-1,2,3,7,8,8a-hexahydro-3,7-dimethyl-8-[2-[(2S)-tetrahydro-6-oxo-2H-pyran-2-yl]ethyl]-1-naphthalenyl ester
Molecular Formula C24H36O4
IUPAC Name*
[3,7-dimethyl-8-[2-(6-oxooxan-2-yl)ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]2-methylbutanoate
SMILES
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CCCC(=O)O3)C21
InChI
InChI=1S/C24H36O4/c1-5-16(3)24(26)28-21-14-15(2)13-18-10-9-17(4)20(23(18)21)12-11-19-7-6-8-22(25)27-19/h9-10,13,15-17,19-21,23H,5-8,11-12,14H2,1-4H3/t15-,16-,17-,19-,20-,21-,23-/m0/s1
InChIKey
ABCOWPXGNWZMNY-OCAGQIGWSA-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: Lactones
        • Subclass: Delta valerolactones
          • Direct Parent: Delta valerolactones

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: 388.55 ALogp: 5.2
HBD: 0 HBA: 4
Rotatable Bonds: 6 Lipinski's rule of five: Rejected
Polar Surface Area: 52.6 Aromatic Rings: 3
Heavy Atoms: 28 QED Weighted: 0.564

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.786 MDCK Permeability: 0.00002260
Pgp-inhibitor: 0.999 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.019 20% Bioavailability (F20%): 0.935
30% Bioavailability (F30%): 0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.704 Plasma Protein Binding (PPB): 97.02%
Volume Distribution (VD): 0.837 Fu: 1.99%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.071
CYP2C19-inhibitor: 0.043 CYP2C19-substrate: 0.788
CYP2C9-inhibitor: 0.093 CYP2C9-substrate: 0.262
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.92 CYP3A4-substrate: 0.736

ADMET: Excretion

Clearance (CL): 15.519 Half-life (T1/2): 0.16

ADMET: Toxicity

hERG Blockers: 0.545 Human Hepatotoxicity (H-HT): 0.971
Drug-inuced Liver Injury (DILI): 0.073 AMES Toxicity: 0.01
Rat Oral Acute Toxicity: 0.242 Maximum Recommended Daily Dose: 0.947
Skin Sensitization: 0.963 Carcinogencity: 0.55
Eye Corrosion: 0.003 Eye Irritation: 0.014
Respiratory Toxicity: 0.81
*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
ENC002580 0.775 D06WTZ 0.775
ENC002912 0.733 D0H0ND 0.600
ENC000662 0.660 D02RQU 0.459
ENC006006 0.528 D04QNO 0.252
ENC001935 0.495 D0Y7IU 0.252
ENC002332 0.474 D0D2TN 0.248
ENC001102 0.427 D03SXE 0.232
ENC006008 0.333 D0K7HU 0.230
ENC000525 0.313 D09WYX 0.230
ENC004385 0.310 D0CZ1Q 0.228
*Note: the compound similarity was calculated by RDKIT.