NPs Basic Information

Name
Punctaporonin H
Molecular Formula C17H26O5
IUPAC Name*
[(1S,2S,4S,5Z,7E,9R)-1,4-dihydroxy-8-(hydroxymethyl)-4,11,11-trimethyl-2-bicyclo[7.2.0]undeca-5,7-dienyl] acetate
SMILES
CC(=O)O[C@H]1C[C@](/C=C\C=C(/[C@@H]2[C@@]1(C(C2)(C)C)O)\CO)(C)O
InChI
InChI=1S/C17H26O5/c1-11(19)22-14-9-16(4,20)7-5-6-12(10-18)13-8-15(2,3)17(13,14)21/h5-7,13-14,18,20-21H,8-10H2,1-4H3/b7-5-,12-6-/t13-,14+,16-,17-/m1/s1
InChIKey
KVKXBJRFFOSVQZ-IIBQJXEOSA-N
Synonyms
Punctaporonin H
CAS NA
PubChem CID 139583132
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

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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

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NPs Physi-Chem Properties

Molecular Weight: 310.4 ALogp: 0.5
HBD: 3 HBA: 5
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 87.0 Aromatic Rings: 2
Heavy Atoms: 22 QED Weighted: 0.677

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.838 MDCK Permeability: 0.00016481
Pgp-inhibitor: 0.003 Pgp-substrate: 0.394
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.04
30% Bioavailability (F30%): 0.406

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.691 Plasma Protein Binding (PPB): 31.07%
Volume Distribution (VD): 0.672 Fu: 51.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.015 CYP1A2-substrate: 0.083
CYP2C19-inhibitor: 0.019 CYP2C19-substrate: 0.385
CYP2C9-inhibitor: 0.008 CYP2C9-substrate: 0.058
CYP2D6-inhibitor: 0.002 CYP2D6-substrate: 0.039
CYP3A4-inhibitor: 0.432 CYP3A4-substrate: 0.272

ADMET: Excretion

Clearance (CL): 2.431 Half-life (T1/2): 0.529

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.237
Drug-inuced Liver Injury (DILI): 0.309 AMES Toxicity: 0.023
Rat Oral Acute Toxicity: 0.805 Maximum Recommended Daily Dose: 0.966
Skin Sensitization: 0.599 Carcinogencity: 0.669
Eye Corrosion: 0.251 Eye Irritation: 0.738
Respiratory Toxicity: 0.962
*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.