[(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate

Details

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Internal ID e384b7f9-349a-4c10-819b-bb821e9bd43e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] acetate
SMILES (Canonical) CC(=O)OC1CC2CC3(C1C45COC3(C(C4C(CCC5O)(C)C)O)O)C(=O)C2COC
SMILES (Isomeric) CC(=O)O[C@H]1C[C@@H]2CC3([C@H]1[C@]45CO[C@@]3([C@H]([C@@H]4C(CC[C@@H]5O)(C)C)O)O)C(=O)[C@@H]2COC
InChI InChI=1S/C23H34O8/c1-11(24)31-14-7-12-8-22(18(26)13(12)9-29-4)16(14)21-10-30-23(22,28)19(27)17(21)20(2,3)6-5-15(21)25/h12-17,19,25,27-28H,5-10H2,1-4H3/t12-,13-,14+,15+,16-,17-,19+,21-,22?,23-/m1/s1
InChI Key HSPWQVFLXJMEHX-FBAGDANVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H34O8
Molecular Weight 438.50 g/mol
Exact Mass 438.22536804 g/mol
Topological Polar Surface Area (TPSA) 123.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3S,5S,6S,9S,10S,11R,15S)-9,10,15-trihydroxy-6-(methoxymethyl)-12,12-dimethyl-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-3-yl] 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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.42% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.02% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.95% 97.09%
CHEMBL3922 P50579 Methionine aminopeptidase 2 91.54% 97.28%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 91.15% 96.95%
CHEMBL1871 P10275 Androgen Receptor 87.97% 96.43%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.71% 94.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.56% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.27% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.24% 91.07%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 87.12% 94.23%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.84% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.82% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.43% 97.25%
CHEMBL340 P08684 Cytochrome P450 3A4 86.41% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.11% 86.33%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.87% 91.24%
CHEMBL1937 Q92769 Histone deacetylase 2 85.40% 94.75%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 84.59% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.37% 97.21%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 80.44% 82.69%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.43% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.16% 95.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.03% 95.71%

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 parvifolius

Cross-Links

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PubChem 163185282
LOTUS LTS0190888
wikiData Q105033199