[(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

Details

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Internal ID b6cb0e67-d383-47e2-8f84-783ecd55faca
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate
SMILES (Canonical) CC(=O)OCC1(C2CCC3C45CCCC(C4C(C(C3(C2O)C1O)(OC5)O)OC(=O)C)(C)C)O
SMILES (Isomeric) CC(=O)OC[C@]1([C@@H]2CC[C@H]3[C@]45CCCC([C@H]4[C@@H]([C@]([C@]3([C@@H]2O)[C@@H]1O)(OC5)O)OC(=O)C)(C)C)O
InChI InChI=1S/C24H36O9/c1-12(25)31-11-22(29)14-6-7-15-21-9-5-8-20(3,4)16(21)18(33-13(2)26)24(30,32-10-21)23(15,17(14)27)19(22)28/h14-19,27-30H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-,22-,23-,24-/m1/s1
InChI Key QVVHQFHGOUAXTG-TWLFWWSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O9
Molecular Weight 468.50 g/mol
Exact Mass 468.23593272 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-10-acetyloxy-6,7,9,18-tetrahydroxy-12,12-dimethyl-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-6-yl]methyl acetate

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 99.65% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.30% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.42% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.53% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.43% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.79% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.06% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 87.40% 90.17%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.19% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.03% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.90% 94.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.38% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 84.30% 91.19%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 84.30% 81.11%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.08% 96.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.17% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.08% 100.00%
CHEMBL5028 O14672 ADAM10 81.42% 97.50%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.21% 89.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.44% 96.61%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.10% 97.50%

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.
Isodon macrocalyx

Cross-Links

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PubChem 92855489
LOTUS LTS0083853
wikiData Q105228943