Natural Product: ENC003133

NPs Basic Information

Download MOL File
Name
[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
Molecular Formula C24H32O5
IUPAC Name*
[(1S,6R)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl acetate
SMILES
CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)C(=O)C(=CC2=O)COC(=O)C)/C)/C)C
InChI
InChI=1S/C24H32O5/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-24-21(26)14-20(15-28-19(5)25)22(27)23(24)29-24/h8,10,12,14,23H,6-7,9,11,13,15H2,1-5H3/b17-10+,18-12+/t23-,24+/m1/s1
InChIKey
ZNJXRPDYPGYTCI-QCZFUNBTSA-N
Synonyms
Yanuthone B
CAS NA
PubChem CID 101089578
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Diterpenoids
          • Direct Parent: Diterpenoids

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: 400.5 ALogp: 4.8
HBD: 0 HBA: 5
Rotatable Bonds: 11 Lipinski's rule of five: Accepted
Polar Surface Area: 73.0 Aromatic Rings: 2
Heavy Atoms: 29 QED Weighted: 0.292

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.844 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0.919 Pgp-substrate: 0.065
Human Intestinal Absorption (HIA): 0.048 20% Bioavailability (F20%): 0.166
30% Bioavailability (F30%): 0.251

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.876 Plasma Protein Binding (PPB): 84.96%
Volume Distribution (VD): 0.864 Fu: 14.75%

ADMET: Metabolism

CYP1A2-inhibitor: 0.049 CYP1A2-substrate: 0.072
CYP2C19-inhibitor: 0.732 CYP2C19-substrate: 0.201
CYP2C9-inhibitor: 0.663 CYP2C9-substrate: 0.102
CYP2D6-inhibitor: 0.296 CYP2D6-substrate: 0.052
CYP3A4-inhibitor: 0.632 CYP3A4-substrate: 0.288

ADMET: Excretion

Clearance (CL): 5.114 Half-life (T1/2): 0.62

ADMET: Toxicity

hERG Blockers: 0.006 Human Hepatotoxicity (H-HT): 0.872
Drug-inuced Liver Injury (DILI): 0.559 AMES Toxicity: 0.922
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.655
Skin Sensitization: 0.966 Carcinogencity: 0.15
Eye Corrosion: 0.042 Eye Irritation: 0.293
Respiratory Toxicity: 0.487
*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
ENC003714 0.743 D09XWD 0.440
ENC001464 0.566 D03VFL 0.414
ENC001465 0.512 D05XQE 0.404
ENC001466 0.512 D01ZUA 0.248
ENC001462 0.452 D06BLQ 0.213
ENC001096 0.452 D0X7XG 0.203
ENC006119 0.439 D0OL7F 0.202
ENC001716 0.421 D09SIK 0.202
ENC002413 0.419 D0L2UN 0.201
ENC001717 0.419 D04FBR 0.194
*Note: the compound similarity was calculated by RDKIT.