NPs Basic Information

Name
(1S,4S,5S,7R,10R,11R)-Guaiane-1,10,11,12-tetraol
Molecular Formula C15H28O4
IUPAC Name*
7-(1,2-dihydroxypropan-2-yl)-1,4-dimethyl-1,2,3,5,6,7,8,8a-octahydroazulene-3a,4-diol
SMILES
CC1CCC2(O)C1CC(C(C)(O)CO)CCC2(C)O
InChI
InChI=1S/C15H28O4/c1-10-4-7-15(19)12(10)8-11(13(2,17)9-16)5-6-14(15,3)18/h10-12,16-19H,4-9H2,1-3H3/t10-,11+,12-,13-,14+,15-/m0/s1
InChIKey
NNXLOFSGHFJAFE-HGPDSQILSA-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: Guaianes

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: 272.38 ALogp: 1.1
HBD: 4 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 80.9 Aromatic Rings: 2
Heavy Atoms: 19 QED Weighted: 0.614

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.765 MDCK Permeability: 0.00001620
Pgp-inhibitor: 0.001 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.066 20% Bioavailability (F20%): 0.009
30% Bioavailability (F30%): 0.007

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.962 Plasma Protein Binding (PPB): 62.58%
Volume Distribution (VD): 0.954 Fu: 27.40%

ADMET: Metabolism

CYP1A2-inhibitor: 0.016 CYP1A2-substrate: 0.324
CYP2C19-inhibitor: 0.012 CYP2C19-substrate: 0.809
CYP2C9-inhibitor: 0.022 CYP2C9-substrate: 0.209
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.147
CYP3A4-inhibitor: 0.035 CYP3A4-substrate: 0.398

ADMET: Excretion

Clearance (CL): 6.403 Half-life (T1/2): 0.526

ADMET: Toxicity

hERG Blockers: 0.034 Human Hepatotoxicity (H-HT): 0.372
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.019
Rat Oral Acute Toxicity: 0.028 Maximum Recommended Daily Dose: 0.039
Skin Sensitization: 0.086 Carcinogencity: 0.043
Eye Corrosion: 0.003 Eye Irritation: 0.033
Respiratory Toxicity: 0.025
*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
D07QKN 0.367
D0L2LS 0.264
D0U3GL 0.261
D0Z1XD 0.261
D0Q6NZ 0.261
D0KR5B 0.247
D0N6FH 0.247
D0R7JT 0.242
D08PIQ 0.242
D0I2SD 0.242
*Note: the compound similarity was calculated by RDKIT.