NPs Basic Information

Name
Penicibisabolane D
Molecular Formula C15H22O4
IUPAC Name*
4-(2,7-dihydroxy-6-methylheptan-2-yl)benzoicacid
SMILES
CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1
InChI
InChI=1S/C15H22O4/c1-11(10-16)4-3-9-15(2,19)13-7-5-12(6-8-13)14(17)18/h5-8,11,16,19H,3-4,9-10H2,1-2H3,(H,17,18)/t11?,15-/m0/s1
InChIKey
BETAHGVZVZBKLZ-MHTVFEQDSA-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: Sesquiterpenoids

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: 266.34 ALogp: 2.4
HBD: 3 HBA: 3
Rotatable Bonds: 7 Lipinski's rule of five: Accepted
Polar Surface Area: 77.8 Aromatic Rings: 1
Heavy Atoms: 19 QED Weighted: 0.708

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.797 MDCK Permeability: 0.00001030
Pgp-inhibitor: 0.001 Pgp-substrate: 0.004
Human Intestinal Absorption (HIA): 0.013 20% Bioavailability (F20%): 0.002
30% Bioavailability (F30%): 0.019

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.632 Plasma Protein Binding (PPB): 67.05%
Volume Distribution (VD): 0.301 Fu: 36.90%

ADMET: Metabolism

CYP1A2-inhibitor: 0.056 CYP1A2-substrate: 0.313
CYP2C19-inhibitor: 0.028 CYP2C19-substrate: 0.063
CYP2C9-inhibitor: 0.045 CYP2C9-substrate: 0.082
CYP2D6-inhibitor: 0.006 CYP2D6-substrate: 0.11
CYP3A4-inhibitor: 0.029 CYP3A4-substrate: 0.103

ADMET: Excretion

Clearance (CL): 3.13 Half-life (T1/2): 0.773

ADMET: Toxicity

hERG Blockers: 0.095 Human Hepatotoxicity (H-HT): 0.321
Drug-inuced Liver Injury (DILI): 0.9 AMES Toxicity: 0.003
Rat Oral Acute Toxicity: 0.018 Maximum Recommended Daily Dose: 0.007
Skin Sensitization: 0.074 Carcinogencity: 0.021
Eye Corrosion: 0.004 Eye Irritation: 0.673
Respiratory Toxicity: 0.014
*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
D06YPU 0.364
D0L7FM 0.360
D0B3QM 0.294
D0TZ1G 0.289
D0U5SI 0.289
D08HQK 0.284
D08GYO 0.284
D0R1QE 0.282
D0M5JI 0.282
D0Q8ZX 0.273
*Note: the compound similarity was calculated by RDKIT.