Natural Product: ENC003714

NPs Basic Information

Download MOL File
Name
yanuthone D
Molecular Formula C28H38O8
IUPAC Name*
5-[[(1S)-2,5-dioxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
SMILES
CC(=CCC/C(=C/CC/C(=C/CC12[C@H](O1)C(=O)C(=CC2=O)COC(=O)CC(C)(CC(=O)O)O)/C)/C)C
InChI
InChI=1S/C28H38O8/c1-18(2)8-6-9-19(3)10-7-11-20(4)12-13-28-22(29)14-21(25(33)26(28)36-28)17-35-24(32)16-27(5,34)15-23(30)31/h8,10,12,14,26,34H,6-7,9,11,13,15-17H2,1-5H3,(H,30,31)/b19-10+,20-12+/t26-,27?,28?/m1/s1
InChIKey
NIBXHVDVUJEQPO-OFWAVEGMSA-N
Synonyms
yanuthone D
CAS NA
PubChem CID 139586902
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: 502.6 ALogp: 3.8
HBD: 2 HBA: 8
Rotatable Bonds: 15 Lipinski's rule of five: Rejected
Polar Surface Area: 131.0 Aromatic Rings: 2
Heavy Atoms: 36 QED Weighted: 0.198

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -5.358 MDCK Permeability: 0.00001540
Pgp-inhibitor: 0.065 Pgp-substrate: 0.842
Human Intestinal Absorption (HIA): 0.314 20% Bioavailability (F20%): 0.011
30% Bioavailability (F30%): 0.025

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.022 Plasma Protein Binding (PPB): 83.61%
Volume Distribution (VD): 0.375 Fu: 11.81%

ADMET: Metabolism

CYP1A2-inhibitor: 0.007 CYP1A2-substrate: 0.065
CYP2C19-inhibitor: 0.067 CYP2C19-substrate: 0.172
CYP2C9-inhibitor: 0.189 CYP2C9-substrate: 0.962
CYP2D6-inhibitor: 0.027 CYP2D6-substrate: 0.041
CYP3A4-inhibitor: 0.183 CYP3A4-substrate: 0.165

ADMET: Excretion

Clearance (CL): 7.353 Half-life (T1/2): 0.72

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.655
Drug-inuced Liver Injury (DILI): 0.623 AMES Toxicity: 0.826
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.227
Skin Sensitization: 0.926 Carcinogencity: 0.221
Eye Corrosion: 0.106 Eye Irritation: 0.048
Respiratory Toxicity: 0.939
*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
ENC003133 0.743 D09XWD 0.397
ENC001464 0.423 D05XQE 0.389
ENC006119 0.410 D03VFL 0.367
ENC001465 0.410 D01ZUA 0.239
ENC001466 0.410 D06BLQ 0.219
ENC001716 0.404 D09ANG 0.204
ENC001096 0.386 D0X7XG 0.202
ENC001462 0.386 D0ZI4H 0.197
ENC004068 0.374 D04FBR 0.187
ENC003494 0.364 D03JSJ 0.184
*Note: the compound similarity was calculated by RDKIT.