NPs Basic Information

Name
epi-guaidiol A
Molecular Formula C15H26O2
IUPAC Name*
1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4-diol
SMILES
C=C(C)C1CCC(C)(O)C2CCC(C)(O)C2C1
InChI
InChI=1S/C15H26O2/c1-10(2)11-5-7-14(3,16)12-6-8-15(4,17)13(12)9-11/h11-13,16-17H,1,5-9H2,2-4H3/t11-,12-,13-,14+,15-/m0/s1
InChIKey
RQHOQQOEZPFYTD-LXFSFDBISA-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: 238.37 ALogp: 2.9
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: 0.684

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.465 MDCK Permeability: 0.00001770
Pgp-inhibitor: 0 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.006

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.952 Plasma Protein Binding (PPB): 58.88%
Volume Distribution (VD): 1.223 Fu: 34.94%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.506
CYP2C19-inhibitor: 0.03 CYP2C19-substrate: 0.907
CYP2C9-inhibitor: 0.072 CYP2C9-substrate: 0.543
CYP2D6-inhibitor: 0.007 CYP2D6-substrate: 0.795
CYP3A4-inhibitor: 0.071 CYP3A4-substrate: 0.458

ADMET: Excretion

Clearance (CL): 13.456 Half-life (T1/2): 0.252

ADMET: Toxicity

hERG Blockers: 0.027 Human Hepatotoxicity (H-HT): 0.341
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.016
Rat Oral Acute Toxicity: 0.022 Maximum Recommended Daily Dose: 0.053
Skin Sensitization: 0.048 Carcinogencity: 0.175
Eye Corrosion: 0.004 Eye Irritation: 0.137
Respiratory Toxicity: 0.175
*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
ENC005066 1.000 D0I2SD 0.314
ENC002051 1.000 D00VZZ 0.313
ENC002124 0.607 D06AEO 0.303
ENC000332 0.410 D04GJN 0.299
ENC001836 0.410 D0B4RU 0.298
ENC002073 0.410 D0L2LS 0.294
ENC002222 0.397 D0U3GL 0.293
ENC001079 0.387 D0Z1XD 0.293
ENC004548 0.376 D0Q6NZ 0.291
ENC002289 0.373 D07QKN 0.283
*Note: the compound similarity was calculated by RDKIT.