Natural Product: ENC002889

NPs Basic Information

Download MOL File
Name
Dothideomycetide A
Molecular Formula C25H34O7
IUPAC Name*
[(3S,8R)-1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-5,6,7,8-tetrahydrophenanthren-3-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethylhexanoate
SMILES
CC[C@H](C)[C@H]([C@@H](C)C(=O)O[C@]1(C(=O)C2=C3CCC[C@H](C3=C(C=C2C(C1=O)(C)O)O)C)C)O
InChI
InChI=1S/C25H34O7/c1-7-12(2)20(27)14(4)22(29)32-25(6)21(28)19-15-10-8-9-13(3)18(15)17(26)11-16(19)24(5,31)23(25)30/h11-14,20,26-27,31H,7-10H2,1-6H3/t12-,13+,14+,20+,24?,25-/m0/s1
InChIKey
PHZTWQVIBIBVMW-KMDRFBGRSA-N
Synonyms
Dothideomycetide A; CHEMBL3358711; [(3S,8R)-1,9-dihydroxy-1,3,8-trimethyl-2,4-dioxo-5,6,7,8-tetrahydrophenanthren-3-yl] (2R,3R,4S)-3-hydroxy-2,4-dimethyl-hexanoate
CAS NA
PubChem CID 66560383
ChEMBL ID CHEMBL3358711
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenanthrenes and derivat
        • Subclass: Phenanthrols
          • Direct Parent: Phenanthrols

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: 446.5 ALogp: 4.1
HBD: 3 HBA: 7
Rotatable Bonds: 6 Lipinski's rule of five: Accepted
Polar Surface Area: 121.0 Aromatic Rings: 3
Heavy Atoms: 32 QED Weighted: 0.463

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.786 MDCK Permeability: 0.00001550
Pgp-inhibitor: 0.872 Pgp-substrate: 0.955
Human Intestinal Absorption (HIA): 0.026 20% Bioavailability (F20%): 0.047
30% Bioavailability (F30%): 0.079

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.693 Plasma Protein Binding (PPB): 93.68%
Volume Distribution (VD): 1.247 Fu: 7.87%

ADMET: Metabolism

CYP1A2-inhibitor: 0.066 CYP1A2-substrate: 0.923
CYP2C19-inhibitor: 0.034 CYP2C19-substrate: 0.877
CYP2C9-inhibitor: 0.109 CYP2C9-substrate: 0.164
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.071
CYP3A4-inhibitor: 0.853 CYP3A4-substrate: 0.913

ADMET: Excretion

Clearance (CL): 3.158 Half-life (T1/2): 0.126

ADMET: Toxicity

hERG Blockers: 0.018 Human Hepatotoxicity (H-HT): 0.321
Drug-inuced Liver Injury (DILI): 0.948 AMES Toxicity: 0.094
Rat Oral Acute Toxicity: 0.21 Maximum Recommended Daily Dose: 0.949
Skin Sensitization: 0.207 Carcinogencity: 0.432
Eye Corrosion: 0.003 Eye Irritation: 0.015
Respiratory Toxicity: 0.919
*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
ENC004897 0.466 D01CKY 0.264
ENC004896 0.393 D05AFR 0.238
ENC002888 0.388 D08NQZ 0.235
ENC002887 0.388 D0L7AS 0.234
ENC002329 0.350 D08LTU 0.230
ENC002328 0.350 D0WY9N 0.229
ENC004251 0.321 D0T5XN 0.227
ENC003006 0.301 D0I5DS 0.227
ENC005367 0.295 D0R6RC 0.223
ENC002386 0.290 D0J2NK 0.223
*Note: the compound similarity was calculated by RDKIT.