Natural Product: ENC005787

NPs Basic Information

Download MOL File
Name
Pestaloporinate F
Molecular Formula C17H26O5
IUPAC Name*
[2a,5-dihydroxy-7a-(hydroxymethyl)-2,2,4a-trimethyl-3,4,5,7b-tetrahydro-1H-cyclobuta[e]inden-3-yl]acetate
SMILES
CC(=O)OC1CC2(C)C(O)C=CC2(CO)C2CC(C)(C)C12O
InChI
InChI=1S/C17H26O5/c1-10(19)22-13-8-15(4)12(20)5-6-16(15,9-18)11-7-14(2,3)17(11,13)21/h5-6,11-13,18,20-21H,7-9H2,1-4H3/t11-,12?,13+,15-,16+,17-/m1/s1
InChIKey
FBCKZULQEBGDTA-CUUBYFSSSA-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: Organic oxygen compounds
      • Class: Organooxygen compounds
        • Subclass: Alcohols and polyols
          • Direct Parent: Tertiary alcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
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
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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 NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte 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
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 310.39 ALogp: 1.0
HBD: 3 HBA: 5
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 3
Heavy Atoms: 22 QED Weighted: 0.531

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.925 MDCK Permeability: 0.00014977
Pgp-inhibitor: 0.001 Pgp-substrate: 0.022
Human Intestinal Absorption (HIA): 0.108 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.98 Plasma Protein Binding (PPB): 41.19%
Volume Distribution (VD): 0.936 Fu: 57.18%

ADMET: Metabolism

CYP1A2-inhibitor: 0.011 CYP1A2-substrate: 0.116
CYP2C19-inhibitor: 0.01 CYP2C19-substrate: 0.736
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.286
CYP2D6-inhibitor: 0.005 CYP2D6-substrate: 0.247
CYP3A4-inhibitor: 0.133 CYP3A4-substrate: 0.25

ADMET: Excretion

Clearance (CL): 2.843 Half-life (T1/2): 0.336

ADMET: Toxicity

hERG Blockers: 0.021 Human Hepatotoxicity (H-HT): 0.144
Drug-inuced Liver Injury (DILI): 0.032 AMES Toxicity: 0.031
Rat Oral Acute Toxicity: 0.744 Maximum Recommended Daily Dose: 0.201
Skin Sensitization: 0.04 Carcinogencity: 0.478
Eye Corrosion: 0.003 Eye Irritation: 0.013
Respiratory Toxicity: 0.067
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

*Note: the compound similarity was calculated by RDKIT.