Natural Product: ENC001140

NPs Basic Information

Download MOL File
Name
Cyclosativene
Molecular Formula C15H24
IUPAC Name*
1,2-dimethyl-8-propan-2-yltetracyclo[4.4.0.02,4.03,7]decane
SMILES
CC(C)C1CCC2(C3C1C4C2(C4C3)C)C
InChI
InChI=1S/C15H24/c1-8(2)9-5-6-14(3)10-7-11-13(12(9)10)15(11,14)4/h8-13H,5-7H2,1-4H3
InChIKey
XBWACJDEQIZTPR-UHFFFAOYSA-N
Synonyms
cyclosativene; (+)-Cyclosativene; 1,2-dimethyl-8-(propan-2-yl)tetracyclo[4.4.0.0?,?.0?,?]decane; 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, [1S-(1.alpha.,2.alpha.,3a.beta.,4.alpha.,5.alpha.,7a.beta.,8S*)]-; 22469-52-9; FT-0701660; (1S,2S,3aR,4R,5S,7aS,8R)-5-Isopropyl-1,7a-dimethyloctahydro-1H-1,2,4-(epimethanetriyl)indene; 1,2,4-Metheno-1H-indene, octahydro-1,7a-dimethyl-5-(1-methylethyl)-, (1S,2S,3aR,4R,5S,7aS,8R)-; 1,2.alpha.,4-Methenoindan, 3a.beta.,4.beta.,5,6,7,7a-hexahydro-5.alpha.-isopropyl-1.beta.,7a.beta.-dimethyl-
CAS NA
PubChem CID 519960
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

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

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 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

NPs Physi-Chem Properties

Molecular Weight: 204.35 ALogp: 4.9
HBD: 0 HBA: 0
Rotatable Bonds: 1 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 5
Heavy Atoms: 15 QED Weighted: 0.585

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.63 MDCK Permeability: 0.00006350
Pgp-inhibitor: 0.001 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.012
30% Bioavailability (F30%): 0.817

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.73 Plasma Protein Binding (PPB): 95.94%
Volume Distribution (VD): 1.683 Fu: 3.41%

ADMET: Metabolism

CYP1A2-inhibitor: 0.229 CYP1A2-substrate: 0.738
CYP2C19-inhibitor: 0.196 CYP2C19-substrate: 0.955
CYP2C9-inhibitor: 0.252 CYP2C9-substrate: 0.303
CYP2D6-inhibitor: 0.015 CYP2D6-substrate: 0.351
CYP3A4-inhibitor: 0.163 CYP3A4-substrate: 0.597

ADMET: Excretion

Clearance (CL): 20.258 Half-life (T1/2): 0.073

ADMET: Toxicity

hERG Blockers: 0.051 Human Hepatotoxicity (H-HT): 0.224
Drug-inuced Liver Injury (DILI): 0.047 AMES Toxicity: 0.022
Rat Oral Acute Toxicity: 0.617 Maximum Recommended Daily Dose: 0.823
Skin Sensitization: 0.165 Carcinogencity: 0.041
Eye Corrosion: 0.017 Eye Irritation: 0.041
Respiratory Toxicity: 0.937
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003118 0.464 D04CSZ 0.321
ENC000535 0.439 D0V8HA 0.259
ENC002553 0.414 D0I2SD 0.253
ENC003050 0.410 D06AEO 0.244
ENC005456 0.406 D0U3GL 0.244
ENC001878 0.403 D0M4WA 0.242
ENC003125 0.400 D0Z4ZT 0.242
ENC001293 0.393 D03ZTE 0.242
ENC005929 0.387 D0G3SH 0.242
ENC005930 0.387 D04SFH 0.239
*Note: the compound similarity was calculated by RDKIT.