NPs Basic Information

Name
harzianol A
Molecular Formula C20H30O2
IUPAC Name*
11-hydroxy-4,8,14,15,15-pentamethyltetracyclo[9.3.1.01,9.05,8]pentadec-4-en-6-one
SMILES
CC1=C2C(=O)CC2(C)C2CC3(O)CCC(C)C2(CC1)C3(C)C
InChI
InChI=1S/C20H30O2/c1-12-6-9-20-13(2)7-8-19(22,17(20,3)4)11-15(20)18(5)10-14(21)16(12)18/h13,15,22H,6-11H2,1-5H3/t13-,15+,18+,19-,20-/m1/s1
InChIKey
DBUYMFJNUZRYFK-CAHYCAQDSA-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: 302.46 ALogp: 4.3
HBD: 1 HBA: 2
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 4
Heavy Atoms: 22 QED Weighted: 0.696

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.871 MDCK Permeability: 0.00001800
Pgp-inhibitor: 0.722 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.012 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.198

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.374 Plasma Protein Binding (PPB): 91.31%
Volume Distribution (VD): 0.785 Fu: 11.46%

ADMET: Metabolism

CYP1A2-inhibitor: 0.038 CYP1A2-substrate: 0.649
CYP2C19-inhibitor: 0.274 CYP2C19-substrate: 0.918
CYP2C9-inhibitor: 0.268 CYP2C9-substrate: 0.169
CYP2D6-inhibitor: 0.214 CYP2D6-substrate: 0.574
CYP3A4-inhibitor: 0.69 CYP3A4-substrate: 0.529

ADMET: Excretion

Clearance (CL): 17.509 Half-life (T1/2): 0.076

ADMET: Toxicity

hERG Blockers: 0.037 Human Hepatotoxicity (H-HT): 0.469
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.025
Rat Oral Acute Toxicity: 0.244 Maximum Recommended Daily Dose: 0.872
Skin Sensitization: 0.13 Carcinogencity: 0.611
Eye Corrosion: 0.003 Eye Irritation: 0.024
Respiratory Toxicity: 0.969
*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.