(1S,4S,9R,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

Details

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Internal ID 00f8fada-45e2-4d33-9542-9797f72a5e1e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name (1S,4S,9R,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
SMILES (Canonical) CC1(CCCC2(C1CCC34C2CCC(C3)C(C4)(CO)O)C)C
SMILES (Isomeric) C[C@@]12CCCC([C@@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(C)C
InChI InChI=1S/C20H34O2/c1-17(2)8-4-9-18(3)15(17)7-10-19-11-14(5-6-16(18)19)20(22,12-19)13-21/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16+,18-,19+,20+/m1/s1
InChI Key LCYWCTWYVKIBSA-MXFTUIMMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O2
Molecular Weight 306.50 g/mol
Exact Mass 306.255880323 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 4.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,4S,9R,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol

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 98.19% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.60% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.34% 96.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 89.82% 96.38%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.16% 95.50%
CHEMBL233 P35372 Mu opioid receptor 86.51% 97.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.30% 95.89%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 85.62% 100.00%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 84.63% 100.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.61% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.67% 100.00%
CHEMBL237 P41145 Kappa opioid receptor 83.13% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 82.44% 95.93%
CHEMBL4302 P08183 P-glycoprotein 1 82.23% 92.98%
CHEMBL2581 P07339 Cathepsin D 81.26% 98.95%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 80.67% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.39% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.19% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Morithamnus crassus

Cross-Links

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PubChem 162987985
LOTUS LTS0222557
wikiData Q105150070