NPs Basic Information

Name
PUNCTAPORIN B
Molecular Formula C15H24O3
IUPAC Name*
(5E,7Z)-8-(hydroxymethyl)-4,11,11-trimethylbicyclo[7.2.0]undeca-5,7-diene-1,4-diol
SMILES
CC1(CC\2C1(CCC(/C=C/C=C2\CO)(C)O)O)C
InChI
InChI=1S/C15H24O3/c1-13(2)9-12-11(10-16)5-4-6-14(3,17)7-8-15(12,13)18/h4-6,12,16-18H,7-10H2,1-3H3/b6-4+,11-5+
InChIKey
FCUGGFFHQXNXJN-KGUOMNFLSA-N
Synonyms
PUNCTAPORIN B; Spectrum5_001789; CCG-38453
CAS NA
PubChem CID 16725069
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
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: 252.35 ALogp: 0.9
HBD: 3 HBA: 3
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 60.7 Aromatic Rings: 2
Heavy Atoms: 18 QED Weighted: 0.671

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.317 MDCK Permeability: 0.00002110
Pgp-inhibitor: 0.005 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.001
30% Bioavailability (F30%): 0.001

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.95 Plasma Protein Binding (PPB): 56.33%
Volume Distribution (VD): 0.937 Fu: 46.68%

ADMET: Metabolism

CYP1A2-inhibitor: 0.024 CYP1A2-substrate: 0.373
CYP2C19-inhibitor: 0.025 CYP2C19-substrate: 0.766
CYP2C9-inhibitor: 0.015 CYP2C9-substrate: 0.208
CYP2D6-inhibitor: 0.01 CYP2D6-substrate: 0.136
CYP3A4-inhibitor: 0.196 CYP3A4-substrate: 0.509

ADMET: Excretion

Clearance (CL): 5.806 Half-life (T1/2): 0.455

ADMET: Toxicity

hERG Blockers: 0.015 Human Hepatotoxicity (H-HT): 0.898
Drug-inuced Liver Injury (DILI): 0.669 AMES Toxicity: 0.732
Rat Oral Acute Toxicity: 0.956 Maximum Recommended Daily Dose: 0.878
Skin Sensitization: 0.42 Carcinogencity: 0.905
Eye Corrosion: 0.004 Eye Irritation: 0.104
Respiratory Toxicity: 0.946
*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.