Natural Product: ENC001813

NPs Basic Information

Download MOL File
Name
(1R,5R)-1,8-Dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene
Molecular Formula C15H24
IUPAC Name*
(1R,5R)-1,8-dimethyl-4-propan-2-ylidenespiro[4.5]dec-8-ene
SMILES
C[C@@H]1CCC(=C(C)C)[C@@]12CCC(=CC2)C
InChI
InChI=1S/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7,13H,5-6,8-10H2,1-4H3/t13-,15+/m1/s1
InChIKey
HMKLOOMRRZKSNM-HIFRSBDPSA-N
Synonyms
.beta.-alaskene; delta-Acoradiene; (.+/-.)-.beta.-Alaskene; (1R,5R)-1,8-Dimethyl-4-(propan-2-ylidene)spiro[4.5]dec-7-ene; Spiro[4.5]dec-7-ene, 1,8-dimethyl-4-(1-methylethylidene)-, cis-; Spiro[4.5]dec-7-ene, 1,8-dimethyl-4-(1-methylethylidene)-, (1R,5R)-rel-; Spiro[4.5]dec-7-ene, 1,8-dimethyl-4-(1-methylethylidene)-, cis-(.+/-.)-; 28400-13-7
CAS NA
PubChem CID 6428281
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 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: 4.6
HBD: 0 HBA: 0
Rotatable Bonds: 0 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 2
Heavy Atoms: 15 QED Weighted: 0.472

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.449 MDCK Permeability: 0.00001490
Pgp-inhibitor: 0.12 Pgp-substrate: 0
Human Intestinal Absorption (HIA): 0.003 20% Bioavailability (F20%): 0.97
30% Bioavailability (F30%): 0.579

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.102 Plasma Protein Binding (PPB): 95.84%
Volume Distribution (VD): 5.522 Fu: 3.14%

ADMET: Metabolism

CYP1A2-inhibitor: 0.753 CYP1A2-substrate: 0.474
CYP2C19-inhibitor: 0.58 CYP2C19-substrate: 0.903
CYP2C9-inhibitor: 0.509 CYP2C9-substrate: 0.84
CYP2D6-inhibitor: 0.062 CYP2D6-substrate: 0.317
CYP3A4-inhibitor: 0.172 CYP3A4-substrate: 0.215

ADMET: Excretion

Clearance (CL): 10.267 Half-life (T1/2): 0.173

ADMET: Toxicity

hERG Blockers: 0.019 Human Hepatotoxicity (H-HT): 0.249
Drug-inuced Liver Injury (DILI): 0.045 AMES Toxicity: 0.007
Rat Oral Acute Toxicity: 0.019 Maximum Recommended Daily Dose: 0.047
Skin Sensitization: 0.905 Carcinogencity: 0.268
Eye Corrosion: 0.819 Eye Irritation: 0.975
Respiratory Toxicity: 0.088
*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
ENC000786 0.464 D04SFH 0.225
ENC002392 0.464 D0I2SD 0.225
ENC002990 0.390 D04GJN 0.225
ENC000395 0.388 D0V2JK 0.223
ENC001077 0.377 D07BSQ 0.221
ENC001135 0.367 D02CNR 0.216
ENC000588 0.367 D0W6DG 0.207
ENC001637 0.346 D0F1UL 0.207
ENC000388 0.346 D0Z1XD 0.200
ENC003255 0.344 D0F2AK 0.200
*Note: the compound similarity was calculated by RDKIT.