Kaur-16-ene

Details

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Internal ID 0d584aca-2507-4538-9a1f-24074145e84e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name 5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
SMILES (Canonical) CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
SMILES (Isomeric) CC1(CCCC2(C1CCC34C2CCC(C3)C(=C)C4)C)C
InChI InChI=1S/C20H32/c1-14-12-20-11-8-16-18(2,3)9-5-10-19(16,4)17(20)7-6-15(14)13-20/h15-17H,1,5-13H2,2-4H3
InChI Key ONVABDHFQKWOSV-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C20H32
Molecular Weight 272.50 g/mol
Exact Mass 272.250401021 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 6.90

Synonyms

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Kauren-16-ene
Kaur-16-ene
(+/-)-Kaura-16-ene
(-)-Kaur-16-ene
(-)-Phyllocladene
[5alpha,9alpha,10beta,(+)]-Kaur-16-ene
469-86-3
alpha-Kaurene
562-28-7
a-Podocarpene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Kaur-16-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.22% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.24% 96.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.10% 91.11%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.88% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.56% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 86.31% 94.75%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.29% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.01% 95.89%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 83.68% 100.00%
CHEMBL259 P32245 Melanocortin receptor 4 83.45% 95.38%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.76% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.25% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.84% 99.18%

Cross-Links

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PubChem 520687
LOTUS LTS0079242
wikiData Q104193551