Natural Product: ENC001878

NPs Basic Information

Download MOL File
Name
Prehelminthosporol
Molecular Formula C15H24O2
IUPAC Name*
1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-ol
SMILES
CC(C)C1CCC2(C3C1C(C2=C)C(OC3)O)C
InChI
InChI=1S/C15H24O2/c1-8(2)10-5-6-15(4)9(3)12-13(10)11(15)7-17-14(12)16/h8,10-14,16H,3,5-7H2,1-2,4H3
InChIKey
RVFULFDTCDRKNZ-UHFFFAOYSA-N
Synonyms
Prehelminthosporol; 1619-13-2; 1-methyl-2-methylidene-9-propan-2-yl-5-oxatricyclo[5.4.0.03,8]undecan-4-ol; Octahydro-8-methyl-9-methylene-5-isopropyl-4,8-methano-1H-2-benzopyran-3-ol; SCHEMBL9823994; DTXSID80936611; 4,8-Methano-1H-2-benzopyran-3-ol, octahydro-8-methyl-9-methylene-5-(1-methylethyl)-; 1-methyl-2-methylidene-9-(propan-2-yl)-5-oxatricyclo[5.4.0.0?,?]undecan-4-ol; 8-Methyl-9-methylidene-5-(propan-2-yl)octahydro-1H-4,8-methano-2-benzopyran-3-ol
CAS 1619-13-2
PubChem CID 6451296
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: 3.2
HBD: 1 HBA: 2
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 29.5 Aromatic Rings: 3
Heavy Atoms: 17 QED Weighted: 0.705

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.585 MDCK Permeability: 0.00002920
Pgp-inhibitor: 0 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.003
30% Bioavailability (F30%): 0.005

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.88 Plasma Protein Binding (PPB): 78.99%
Volume Distribution (VD): 1.401 Fu: 19.67%

ADMET: Metabolism

CYP1A2-inhibitor: 0.026 CYP1A2-substrate: 0.643
CYP2C19-inhibitor: 0.016 CYP2C19-substrate: 0.936
CYP2C9-inhibitor: 0.051 CYP2C9-substrate: 0.072
CYP2D6-inhibitor: 0.004 CYP2D6-substrate: 0.32
CYP3A4-inhibitor: 0.047 CYP3A4-substrate: 0.453

ADMET: Excretion

Clearance (CL): 8.821 Half-life (T1/2): 0.073

ADMET: Toxicity

hERG Blockers: 0.022 Human Hepatotoxicity (H-HT): 0.256
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.03
Rat Oral Acute Toxicity: 0.616 Maximum Recommended Daily Dose: 0.424
Skin Sensitization: 0.046 Carcinogencity: 0.089
Eye Corrosion: 0.003 Eye Irritation: 0.02
Respiratory Toxicity: 0.771
*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.