Natural Product: ENC001884

NPs Basic Information

Download MOL File
Name
(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
Molecular Formula C19H26O4
IUPAC Name*
(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)O)(C)O
InChI
InChI=1S/C19H26O4/c1-5-12(2)8-13(3)6-7-15-9-14-10-17(20)19(4,22)18(21)16(14)11-23-15/h6-10,12,16,18,21-22H,5,11H2,1-4H3/b7-6+,13-8+/t12-,16-,18+,19-/m0/s1
InChIKey
CDNUINONZTWWCE-HESROLHBSA-N
Synonyms
Dechloroisochromophilone III; CHEMBL5086553; (7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7,8-dihydroxy-7-methyl-8,8a-dihydro-1H-isochromen-6-one; 3-[(1E,3E,5S)-3,5-Dimethyl-1,3-heptadienyl]-1,7,8,8aalpha-tetrahydro-7alpha,8alpha-dihydroxy-7-methyl-6H-2-benzopyran-6-one
CAS NA
PubChem CID 6475611
ChEMBL ID CHEMBL5086553
*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: 318.4 ALogp: 2.7
HBD: 2 HBA: 4
Rotatable Bonds: 4 Lipinski's rule of five: Accepted
Polar Surface Area: 66.8 Aromatic Rings: 2
Heavy Atoms: 23 QED Weighted: 0.779

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.652 MDCK Permeability: 0.00002550
Pgp-inhibitor: 0.635 Pgp-substrate: 0.652
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.079
30% Bioavailability (F30%): 0.042

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.946 Plasma Protein Binding (PPB): 84.72%
Volume Distribution (VD): 1.895 Fu: 16.34%

ADMET: Metabolism

CYP1A2-inhibitor: 0.519 CYP1A2-substrate: 0.145
CYP2C19-inhibitor: 0.198 CYP2C19-substrate: 0.818
CYP2C9-inhibitor: 0.131 CYP2C9-substrate: 0.622
CYP2D6-inhibitor: 0.246 CYP2D6-substrate: 0.235
CYP3A4-inhibitor: 0.456 CYP3A4-substrate: 0.535

ADMET: Excretion

Clearance (CL): 5.215 Half-life (T1/2): 0.865

ADMET: Toxicity

hERG Blockers: 0.002 Human Hepatotoxicity (H-HT): 0.477
Drug-inuced Liver Injury (DILI): 0.963 AMES Toxicity: 0.532
Rat Oral Acute Toxicity: 0.742 Maximum Recommended Daily Dose: 0.993
Skin Sensitization: 0.96 Carcinogencity: 0.54
Eye Corrosion: 0.42 Eye Irritation: 0.963
Respiratory Toxicity: 0.96
*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
ENC005433 0.814 D0S7WX 0.202
ENC005434 0.789 D0E9KA 0.200
ENC001875 0.703 D00DKK 0.198
ENC004213 0.595 D0G3PI 0.198
ENC005431 0.573 D02DGU 0.198
ENC001871 0.558 D0P0HT 0.196
ENC001877 0.558 D0H6VY 0.195
ENC005432 0.542 D06WTZ 0.193
ENC001876 0.518 D04GJN 0.193
ENC005595 0.489 D0R2KF 0.189
*Note: the compound similarity was calculated by RDKIT.