NPs Basic Information

Name
Keto diol
Molecular Formula C15H26O2
IUPAC Name*
1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,7-diol
SMILES
CC1=CC2C(C(C)C)CCC(C)(O)C2CC1O
InChI
InChI=1S/C15H26O2/c1-9(2)11-5-6-15(4,17)13-8-14(16)10(3)7-12(11)13/h7,9,11-14,16-17H,5-6,8H2,1-4H3/t11-,12-,13-,14+,15+/m0/s1
InChIKey
DGZPYTSARMEKSO-BTFPBAQTSA-N
Synonyms
NA
CAS NA
PubChem CID NA
ChEMBL ID NA
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Sesquiterpenoids

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: 238.37 ALogp: 2.7
HBD: 2 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 40.5 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.686

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.42 MDCK Permeability: 0.00001990
Pgp-inhibitor: 0 Pgp-substrate: 0.027
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.105
30% Bioavailability (F30%): 0.118

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.853 Plasma Protein Binding (PPB): 83.63%
Volume Distribution (VD): 1.161 Fu: 9.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.06 CYP1A2-substrate: 0.425
CYP2C19-inhibitor: 0.023 CYP2C19-substrate: 0.897
CYP2C9-inhibitor: 0.113 CYP2C9-substrate: 0.432
CYP2D6-inhibitor: 0.003 CYP2D6-substrate: 0.285
CYP3A4-inhibitor: 0.062 CYP3A4-substrate: 0.54

ADMET: Excretion

Clearance (CL): 15.255 Half-life (T1/2): 0.167

ADMET: Toxicity

hERG Blockers: 0.029 Human Hepatotoxicity (H-HT): 0.2
Drug-inuced Liver Injury (DILI): 0.053 AMES Toxicity: 0.017
Rat Oral Acute Toxicity: 0.167 Maximum Recommended Daily Dose: 0.033
Skin Sensitization: 0.048 Carcinogencity: 0.055
Eye Corrosion: 0.003 Eye Irritation: 0.056
Respiratory Toxicity: 0.109
*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
ENC002146 1.000 D04CSZ 0.345
ENC005927 1.000 D0P0HT 0.245
ENC005887 0.727 D04GJN 0.242
ENC002090 0.676 D06AEO 0.234
ENC002691 0.648 D08SVH 0.233
ENC003134 0.562 D0G5CF 0.233
ENC003574 0.562 D08PIQ 0.229
ENC005466 0.562 D0I2SD 0.228
ENC005891 0.541 D04SFH 0.228
ENC005890 0.541 D0Z1FX 0.224
*Note: the compound similarity was calculated by RDKIT.