Natural Product: ENC002337

NPs Basic Information

Download MOL File
Name
beta-Agarofuran
Molecular Formula C15H24O
IUPAC Name*
(1S,6S,9R)-6,10,10-trimethyl-2-methylidene-11-oxatricyclo[7.2.1.01,6]dodecane
SMILES
C[C@@]12CCCC(=C)[C@@]13C[C@@H](CC2)C(O3)(C)C
InChI
InChI=1S/C15H24O/c1-11-6-5-8-14(4)9-7-12-10-15(11,14)16-13(12,2)3/h12H,1,5-10H2,2-4H3/t12-,14+,15+/m1/s1
InChIKey
XWTXUKLVEPDOQT-SNPRPXQTSA-N
Synonyms
beta-Agarofuran; 6040-08-0
CAS NA
PubChem CID 15558511
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Lipids and lipid-like mol
      • Class: Prenol lipids
        • Subclass: Sesquiterpenoids
          • Direct Parent: Agarofurans

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: 220.35 ALogp: 3.3
HBD: 0 HBA: 1
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 9.2 Aromatic Rings: 3
Heavy Atoms: 16 QED Weighted: 0.538

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.668 MDCK Permeability: 0.00001860
Pgp-inhibitor: 0.003 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.078
30% Bioavailability (F30%): 0.016

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.308 Plasma Protein Binding (PPB): 83.53%
Volume Distribution (VD): 1.328 Fu: 15.07%

ADMET: Metabolism

CYP1A2-inhibitor: 0.116 CYP1A2-substrate: 0.867
CYP2C19-inhibitor: 0.263 CYP2C19-substrate: 0.941
CYP2C9-inhibitor: 0.363 CYP2C9-substrate: 0.207
CYP2D6-inhibitor: 0.028 CYP2D6-substrate: 0.347
CYP3A4-inhibitor: 0.377 CYP3A4-substrate: 0.855

ADMET: Excretion

Clearance (CL): 8.688 Half-life (T1/2): 0.18

ADMET: Toxicity

hERG Blockers: 0.04 Human Hepatotoxicity (H-HT): 0.806
Drug-inuced Liver Injury (DILI): 0.093 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.024 Maximum Recommended Daily Dose: 0.475
Skin Sensitization: 0.314 Carcinogencity: 0.636
Eye Corrosion: 0.246 Eye Irritation: 0.886
Respiratory Toxicity: 0.944
*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.