(2S,3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butane-1,2,4-triol

Details

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Internal ID 5c8b9cf5-f33f-4fe4-8d7b-d49f5a11c6b9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name (2S,3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butane-1,2,4-triol
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CC=C(CO)C(CO)O)CO3)C)C
SMILES (Isomeric) C[C@]12CCCC([C@@H]1CC[C@]3([C@@H]2C/C=C(/CO)\[C@@H](CO)O)CO3)(C)C
InChI InChI=1S/C20H34O4/c1-18(2)8-4-9-19(3)16(18)7-10-20(13-24-20)17(19)6-5-14(11-21)15(23)12-22/h5,15-17,21-23H,4,6-13H2,1-3H3/b14-5-/t15-,16+,17-,19+,20-/m1/s1
InChI Key KEUROELNTNNUBA-ANRLQQODSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H34O4
Molecular Weight 338.50 g/mol
Exact Mass 338.24570956 g/mol
Topological Polar Surface Area (TPSA) 73.20 Ų
XlogP 2.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3Z)-3-[2-[(1R,2S,4aS,8aS)-5,5,8a-trimethylspiro[3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,2'-oxirane]-1-yl]ethylidene]butane-1,2,4-triol

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 98.55% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.30% 91.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 92.44% 97.47%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.16% 96.09%
CHEMBL237 P41145 Kappa opioid receptor 91.71% 98.10%
CHEMBL2581 P07339 Cathepsin D 90.78% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.95% 98.75%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.15% 82.69%
CHEMBL1937 Q92769 Histone deacetylase 2 88.98% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.34% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.22% 100.00%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 88.07% 100.00%
CHEMBL233 P35372 Mu opioid receptor 86.12% 97.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.96% 94.45%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.58% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.20% 95.50%
CHEMBL4040 P28482 MAP kinase ERK2 84.88% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.92% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.90% 96.38%
CHEMBL5203 P33316 dUTP pyrophosphatase 82.45% 99.18%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.86% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.07% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.75% 89.50%
CHEMBL3012 Q13946 Phosphodiesterase 7A 80.25% 99.29%

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.
Aframomum aulacocarpos
Aframomum zambesiacum

Cross-Links

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PubChem 162951053
LOTUS LTS0029460
wikiData Q105140199