Natural Product: ENC001308

NPs Basic Information

Download MOL File
Name
Cascarilladiene
Molecular Formula C15H24
IUPAC Name*
3,3a,6-trimethyl-1-propan-2-yl-1,2,3,4-tetrahydroindene
SMILES
CC1CC(C2=CC(=CCC12C)C)C(C)C
InChI
InChI=1S/C15H24/c1-10(2)13-9-12(4)15(5)7-6-11(3)8-14(13)15/h6,8,10,12-13H,7,9H2,1-5H3
InChIKey
IVBZYUKCNLJUDA-UHFFFAOYSA-N
Synonyms
Cascarilladiene; 59742-39-1; DTXSID501316908; 1H-Indene, 2,3,3a,4-tetrahydro-3,3a,6-trimethyl-1-(1-methylethyl)-; 1-Isopropyl-3,3a,6-trimethyl-2,3,3a,4-tetrahydro-1H-indene #; 3,3a,6-trimethyl-1-(propan-2-yl)-2,3,3a,4-tetrahydro-1H-indene
CAS 59742-39-1
PubChem CID 570507
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Hydrocarbons
      • Class: Unsaturated hydrocarbons
        • Subclass: Branched unsaturated hydr
          • Direct Parent: Branched unsaturated hydr

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Endophyte ID
Endophyte Name
Family
Genus
Taxonomy ID
GenBank ID
Closest GenBank ID
Reference
Loading...
Endophyte IDEndophyte NameFamilyGenusTaxonomy IDGenBank IDClosest GenBank IDReference
Showing 0 to 0 of 0 entries

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

Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Bioactivity Name
Target ID
Target Name
Target Type
Target Organism
Target Organism ID
Potency of Bioactivity
Activity Type
Value
Unit
Endophyte ID
Endophyte Name
Loading...
Bioactivity NameTarget IDTarget NameTarget TypeTarget OrganismTarget Organism IDPotency of BioactivityActivity TypeValueUnitEndophyte IDEndophyte Name
Showing 0 to 0 of 0 entries

NPs Physi-Chem Properties

Molecular Weight: 204.35 ALogp: 4.5
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.56

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.525 MDCK Permeability: 0.00001430
Pgp-inhibitor: 0.515 Pgp-substrate: 0.002
Human Intestinal Absorption (HIA): 0.01 20% Bioavailability (F20%): 0.879
30% Bioavailability (F30%): 0.896

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.513 Plasma Protein Binding (PPB): 95.07%
Volume Distribution (VD): 2.572 Fu: 6.22%

ADMET: Metabolism

CYP1A2-inhibitor: 0.162 CYP1A2-substrate: 0.61
CYP2C19-inhibitor: 0.272 CYP2C19-substrate: 0.956
CYP2C9-inhibitor: 0.349 CYP2C9-substrate: 0.4
CYP2D6-inhibitor: 0.017 CYP2D6-substrate: 0.492
CYP3A4-inhibitor: 0.631 CYP3A4-substrate: 0.741

ADMET: Excretion

Clearance (CL): 15.301 Half-life (T1/2): 0.201

ADMET: Toxicity

hERG Blockers: 0.039 Human Hepatotoxicity (H-HT): 0.462
Drug-inuced Liver Injury (DILI): 0.041 AMES Toxicity: 0.012
Rat Oral Acute Toxicity: 0.046 Maximum Recommended Daily Dose: 0.488
Skin Sensitization: 0.766 Carcinogencity: 0.249
Eye Corrosion: 0.02 Eye Irritation: 0.466
Respiratory Toxicity: 0.775
*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.