Natural Product: ENC001779

NPs Basic Information

Download MOL File
Name
(1R,4R,5S)-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
Molecular Formula C15H24O2
IUPAC Name*
(1R,4R,5S)-8-(hydroxymethyl)-1,7-dimethyl-4-propan-2-ylbicyclo[3.2.1]oct-6-ene-6-carbaldehyde
SMILES
CC1=C([C@H]2[C@H](CC[C@@]1(C2CO)C)C(C)C)C=O
InChI
InChI=1S/C15H24O2/c1-9(2)11-5-6-15(4)10(3)12(7-16)14(11)13(15)8-17/h7,9,11,13-14,17H,5-6,8H2,1-4H3/t11-,13?,14-,15+/m1/s1
InChIKey
JNDNSKMAFGPBFU-JZIBPQBNSA-N
Synonyms
Helminthosporol
CAS NA
PubChem CID 6326281
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: 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: 236.35 ALogp: 2.6
HBD: 1 HBA: 2
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 37.3 Aromatic Rings: 2
Heavy Atoms: 17 QED Weighted: 0.76

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.429 MDCK Permeability: 0.00001570
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.008 20% Bioavailability (F20%): 0.013
30% Bioavailability (F30%): 0.011

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.692 Plasma Protein Binding (PPB): 90.44%
Volume Distribution (VD): 1.093 Fu: 7.24%

ADMET: Metabolism

CYP1A2-inhibitor: 0.287 CYP1A2-substrate: 0.5
CYP2C19-inhibitor: 0.072 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.068 CYP2C9-substrate: 0.098
CYP2D6-inhibitor: 0.012 CYP2D6-substrate: 0.104
CYP3A4-inhibitor: 0.388 CYP3A4-substrate: 0.698

ADMET: Excretion

Clearance (CL): 6.288 Half-life (T1/2): 0.492

ADMET: Toxicity

hERG Blockers: 0.013 Human Hepatotoxicity (H-HT): 0.089
Drug-inuced Liver Injury (DILI): 0.104 AMES Toxicity: 0.111
Rat Oral Acute Toxicity: 0.421 Maximum Recommended Daily Dose: 0.092
Skin Sensitization: 0.395 Carcinogencity: 0.565
Eye Corrosion: 0.817 Eye Irritation: 0.86
Respiratory Toxicity: 0.975
*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.