NPs Basic Information

Name
14-Acetylhumulane
Molecular Formula C18H26O4
IUPAC Name*
(5,7,9,9-tetramethyl-3,8-dioxocycloundeca-1,4-dien-1-yl)methylacetate
SMILES
CC(=O)OCC1=CCC(C)(C)C(=O)C(C)CC(C)=CC(=O)C1
InChI
InChI=1S/C18H26O4/c1-12-8-13(2)17(21)18(4,5)7-6-15(10-16(20)9-12)11-22-14(3)19/h6,9,13H,7-8,10-11H2,1-5H3/b12-9+,15-6-/t13-/m0/s1
InChIKey
WULSKSIOTVYACA-SXZUHYRJSA-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

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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: 306.4 ALogp: 3.4
HBD: 0 HBA: 4
Rotatable Bonds: 2 Lipinski's rule of five: Accepted
Polar Surface Area: 60.4 Aromatic Rings: 1
Heavy Atoms: 22 QED Weighted: 0.568

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.681 MDCK Permeability: 0.00002670
Pgp-inhibitor: 0.997 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.011 20% Bioavailability (F20%): 0.007
30% Bioavailability (F30%): 0.013

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.94 Plasma Protein Binding (PPB): 62.41%
Volume Distribution (VD): 0.642 Fu: 56.42%

ADMET: Metabolism

CYP1A2-inhibitor: 0.053 CYP1A2-substrate: 0.116
CYP2C19-inhibitor: 0.401 CYP2C19-substrate: 0.631
CYP2C9-inhibitor: 0.394 CYP2C9-substrate: 0.288
CYP2D6-inhibitor: 0.025 CYP2D6-substrate: 0.139
CYP3A4-inhibitor: 0.457 CYP3A4-substrate: 0.426

ADMET: Excretion

Clearance (CL): 2.394 Half-life (T1/2): 0.858

ADMET: Toxicity

hERG Blockers: 0.05 Human Hepatotoxicity (H-HT): 0.652
Drug-inuced Liver Injury (DILI): 0.28 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.891
Skin Sensitization: 0.956 Carcinogencity: 0.513
Eye Corrosion: 0.357 Eye Irritation: 0.778
Respiratory Toxicity: 0.697
*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.