Natural Product: ENC000955

NPs Basic Information

Download MOL File
Name
Stemphol
Molecular Formula C15H24O2
IUPAC Name*
2-butyl-5-pentylbenzene-1,3-diol
SMILES
CCCCCC1=CC(=C(C(=C1)O)CCCC)O
InChI
InChI=1S/C15H24O2/c1-3-5-7-8-12-10-14(16)13(9-6-4-2)15(17)11-12/h10-11,16-17H,3-9H2,1-2H3
InChIKey
CZZVTNRWOQFMEU-UHFFFAOYSA-N
Synonyms
Stemphol; 2-butyl-5-pentylbenzene-1,3-diol; 70680-20-5; 2-butyl-5-pentylresorcinol; 50982-33-7; 2(or 5)-Butyl-5(or 2)-phenyl-1,3-benzenediol; SCHEMBL18782422; DTXSID10198982; CHEBI:182211; ZINC1730183; NSC179487; NSC-179487; AS-58877; W19548; 1,3-Benzenediol, 2(or 5)-butyl-5(or 2)-phenyl-; NCGC00384855-01!2-butyl-5-pentylbenzene-1,3-diol
CAS 50982-33-7
PubChem CID 170949
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Benzenoids
      • Class: Phenols
        • Subclass: Benzenediols
          • Direct Parent: Resorcinols

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: 236.35 ALogp: 5.5
HBD: 2 HBA: 2
Rotatable Bonds: 7 Lipinski's rule of five: Rejected
Polar Surface Area: 40.5 Aromatic Rings: 1
Heavy Atoms: 17 QED Weighted: 0.67

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.799 MDCK Permeability: 0.00001810
Pgp-inhibitor: 0.26 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.999
30% Bioavailability (F30%): 0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.278 Plasma Protein Binding (PPB): 97.69%
Volume Distribution (VD): 2.555 Fu: 1.95%

ADMET: Metabolism

CYP1A2-inhibitor: 0.958 CYP1A2-substrate: 0.812
CYP2C19-inhibitor: 0.852 CYP2C19-substrate: 0.208
CYP2C9-inhibitor: 0.469 CYP2C9-substrate: 0.948
CYP2D6-inhibitor: 0.874 CYP2D6-substrate: 0.861
CYP3A4-inhibitor: 0.259 CYP3A4-substrate: 0.132

ADMET: Excretion

Clearance (CL): 8.92 Half-life (T1/2): 0.666

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.057
Drug-inuced Liver Injury (DILI): 0.027 AMES Toxicity: 0.147
Rat Oral Acute Toxicity: 0.125 Maximum Recommended Daily Dose: 0.127
Skin Sensitization: 0.942 Carcinogencity: 0.033
Eye Corrosion: 0.607 Eye Irritation: 0.967
Respiratory Toxicity: 0.461
*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
ENC002935 0.478 D0O1UZ 0.429
ENC003812 0.446 D0P1FO 0.354
ENC003811 0.446 D07UHS 0.313
ENC001436 0.429 D0T7OW 0.283
ENC000863 0.427 D0V7XF 0.281
ENC004818 0.421 D06KYN 0.273
ENC004665 0.405 D04VKS 0.262
ENC004248 0.385 D0L7AS 0.260
ENC002055 0.375 D0Y6KO 0.257
ENC004625 0.371 D06ORU 0.253
*Note: the compound similarity was calculated by RDKIT.