Natural Product: ENC003295

NPs Basic Information

Download MOL File
Name
Dothideomynone B
Molecular Formula C18H18O7
IUPAC Name*
(7R,8S)-7,8-dihydroxy-5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-3,7-dimethyl-8H-isochromen-6-one
SMILES
CC1=CC2=C(C(=O)[C@]([C@H](C2=CO1)O)(C)O)CC3=C(C=C(OC3=O)C)O
InChI
InChI=1S/C18H18O7/c1-8-4-10-11(6-12-14(19)5-9(2)25-17(12)22)15(20)18(3,23)16(21)13(10)7-24-8/h4-5,7,16,19,21,23H,6H2,1-3H3/t16-,18-/m0/s1
InChIKey
JAICSOGYASYZMJ-WMZOPIPTSA-N
Synonyms
Dothideomynone B; CHEMBL3358715; (7R,8S)-7,8-dihydroxy-5-[(4-hydroxy-6-methyl-2-oxo-pyran-3-yl)methyl]-3,7-dimethyl-8H-isochromen-6-one
CAS NA
PubChem CID 118723029
ChEMBL ID CHEMBL3358715
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organoheterocyclic compou
      • Class: Azaphilones
        • Subclass: No Rank at Level Subclass
          • Direct Parent: Azaphilones

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: 346.3 ALogp: -0.3
HBD: 3 HBA: 7
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 113.0 Aromatic Rings: 3
Heavy Atoms: 25 QED Weighted: 0.742

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.871 MDCK Permeability: 0.00001920
Pgp-inhibitor: 0.003 Pgp-substrate: 0.352
Human Intestinal Absorption (HIA): 0.067 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.558 Plasma Protein Binding (PPB): 81.27%
Volume Distribution (VD): 1.04 Fu: 15.48%

ADMET: Metabolism

CYP1A2-inhibitor: 0.807 CYP1A2-substrate: 0.327
CYP2C19-inhibitor: 0.148 CYP2C19-substrate: 0.23
CYP2C9-inhibitor: 0.407 CYP2C9-substrate: 0.224
CYP2D6-inhibitor: 0.179 CYP2D6-substrate: 0.136
CYP3A4-inhibitor: 0.367 CYP3A4-substrate: 0.411

ADMET: Excretion

Clearance (CL): 1.556 Half-life (T1/2): 0.758

ADMET: Toxicity

hERG Blockers: 0.033 Human Hepatotoxicity (H-HT): 0.601
Drug-inuced Liver Injury (DILI): 0.941 AMES Toxicity: 0.209
Rat Oral Acute Toxicity: 0.975 Maximum Recommended Daily Dose: 0.948
Skin Sensitization: 0.714 Carcinogencity: 0.896
Eye Corrosion: 0.003 Eye Irritation: 0.026
Respiratory Toxicity: 0.973
*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
ENC003643 0.554 D0FA2O 0.267
ENC003108 0.493 D0J2NK 0.254
ENC003634 0.371 D08NQZ 0.248
ENC003420 0.358 D02TJS 0.243
ENC002743 0.347 D0S0LZ 0.238
ENC005436 0.340 D0G4KG 0.237
ENC005435 0.340 D0R6RC 0.234
ENC003987 0.338 D02PMO 0.234
ENC001876 0.337 D02GAC 0.233
ENC003803 0.333 D0Z4XW 0.232
*Note: the compound similarity was calculated by RDKIT.