Natural Product: ENC002888

NPs Basic Information

Download MOL File
Name
Dothideomycetone B
Molecular Formula C25H40O7
IUPAC Name*
[(1S,6S)-6-hydroxy-3-[2-[(1R,2S,6R)-2-hydroxy-6-methylcyclohexyl]-2-oxoethyl]-4,6-dimethyl-5-oxocyclohex-3-en-1-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
SMILES
CC[C@H](C)[C@H]([C@@H](C)C(=O)O[C@H]1CC(=C(C(=O)[C@@]1(C)O)C)CC(=O)[C@@H]2[C@@H](CCC[C@@H]2O)C)O
InChI
InChI=1S/C25H40O7/c1-7-13(2)22(28)16(5)24(30)32-20-12-17(15(4)23(29)25(20,6)31)11-19(27)21-14(3)9-8-10-18(21)26/h13-14,16,18,20-22,26,28,31H,7-12H2,1-6H3/t13-,14+,16+,18-,20-,21+,22+,25-/m0/s1
InChIKey
YRAPWMYACXYABW-HBRKYENGSA-N
Synonyms
Dothideomycetone B
CAS NA
PubChem CID 66560298
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Cyclohexanols

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: 452.6 ALogp: 3.0
HBD: 3 HBA: 7
Rotatable Bonds: 9 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 2
Heavy Atoms: 32 QED Weighted: 0.482

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.655 MDCK Permeability: 0.00005540
Pgp-inhibitor: 0.995 Pgp-substrate: 0.996
Human Intestinal Absorption (HIA): 0.401 20% Bioavailability (F20%): 0.761
30% Bioavailability (F30%): 0.539

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.279 Plasma Protein Binding (PPB): 72.05%
Volume Distribution (VD): 1.08 Fu: 18.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.014 CYP1A2-substrate: 0.223
CYP2C19-inhibitor: 0.015 CYP2C19-substrate: 0.801
CYP2C9-inhibitor: 0.009 CYP2C9-substrate: 0.077
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.032
CYP3A4-inhibitor: 0.765 CYP3A4-substrate: 0.445

ADMET: Excretion

Clearance (CL): 8.676 Half-life (T1/2): 0.177

ADMET: Toxicity

hERG Blockers: 0.007 Human Hepatotoxicity (H-HT): 0.404
Drug-inuced Liver Injury (DILI): 0.92 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.849 Maximum Recommended Daily Dose: 0.087
Skin Sensitization: 0.129 Carcinogencity: 0.698
Eye Corrosion: 0.027 Eye Irritation: 0.023
Respiratory Toxicity: 0.983
*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
ENC002887 1.000 D08SVH 0.248
ENC002889 0.388 D05RXI 0.246
ENC004897 0.371 D02RQU 0.241
ENC004896 0.318 D0E9KA 0.239
ENC002822 0.290 D0X7XG 0.236
ENC004255 0.290 D06WTZ 0.233
ENC004128 0.287 D03SXE 0.231
ENC004127 0.287 D03KYG 0.230
ENC000943 0.285 D0K7HU 0.229
ENC004660 0.285 D0X6GN 0.229
*Note: the compound similarity was calculated by RDKIT.