Natural Product: ENC002226

NPs Basic Information

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Name
delta-Elemene
Molecular Formula C15H24
IUPAC Name*
(3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene
SMILES
CC(C)C1=C[C@@H]([C@@](CC1)(C)C=C)C(=C)C
InChI
InChI=1S/C15H24/c1-7-15(6)9-8-13(11(2)3)10-14(15)12(4)5/h7,10-11,14H,1,4,8-9H2,2-3,5-6H3/t14-,15+/m1/s1
InChIKey
MXDMETWAEGIFOE-CABCVRRESA-N
Synonyms
delta-Elemene; 11029-06-4; 20307-84-0; (1R,2R)-delta-elemene; CHEBI:132830; Q63409802; (R,R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene; (3R,4R)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene; (3R,4R)-4-ethenyl-4-methyl-1-propan-2-yl-3-prop-1-en-2-ylcyclohexene; (3R,trans)-1-isopropyl-4-methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexene; (3R-trans)-4-ethenyl-4-methyl-3-(1-methylethenyl)-1-(1-methylethyl)-cyclohexene
CAS 20307-84-0
PubChem CID 12309449
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: 5.3
HBD: 0 HBA: 0
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 0.0 Aromatic Rings: 1
Heavy Atoms: 15 QED Weighted: 0.556

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.549 MDCK Permeability: 0.00001780
Pgp-inhibitor: 0.962 Pgp-substrate: 0.001
Human Intestinal Absorption (HIA): 0.004 20% Bioavailability (F20%): 0.842
30% Bioavailability (F30%): 0.085

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.041 Plasma Protein Binding (PPB): 93.66%
Volume Distribution (VD): 2.864 Fu: 5.79%

ADMET: Metabolism

CYP1A2-inhibitor: 0.621 CYP1A2-substrate: 0.756
CYP2C19-inhibitor: 0.456 CYP2C19-substrate: 0.928
CYP2C9-inhibitor: 0.367 CYP2C9-substrate: 0.721
CYP2D6-inhibitor: 0.422 CYP2D6-substrate: 0.869
CYP3A4-inhibitor: 0.854 CYP3A4-substrate: 0.426

ADMET: Excretion

Clearance (CL): 1.774 Half-life (T1/2): 0.196

ADMET: Toxicity

hERG Blockers: 0.003 Human Hepatotoxicity (H-HT): 0.038
Drug-inuced Liver Injury (DILI): 0.153 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.009 Maximum Recommended Daily Dose: 0.044
Skin Sensitization: 0.029 Carcinogencity: 0.097
Eye Corrosion: 0.288 Eye Irritation: 0.95
Respiratory Toxicity: 0.103
*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
ENC000782 1.000 D01CKY 0.200
ENC001895 0.345 D0W6DG 0.183
ENC002272 0.313 D04GJN 0.176
ENC003551 0.313 D0O1UZ 0.172
ENC002988 0.300 D0H1QY 0.172
ENC001279 0.274 D0H6VY 0.172
ENC003255 0.270 D0S7WX 0.171
ENC002990 0.270 D0K5WS 0.170
ENC001815 0.270 D08KVZ 0.169
ENC000198 0.269 D00DKK 0.167
*Note: the compound similarity was calculated by RDKIT.