[(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-8-acetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

Details

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Internal ID 52482c64-cf42-4234-a06b-b80c20900cae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
IUPAC Name [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-8-acetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILES (Canonical) CC(=O)OC1CC2C(C(CC(C2(C3C14CC(CC3O)C(=C)C4O)C)OC(=O)C)O)(C)C
SMILES (Isomeric) CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)O)OC(=O)C)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)[C@H]4O)C
InChI InChI=1S/C24H36O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)17(28)9-18(23)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-21,27-29H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,21-,23+,24+/m1/s1
InChI Key ANHTZMFCSOVNFY-KNGCFTRFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H36O7
Molecular Weight 436.50 g/mol
Exact Mass 436.24610348 g/mol
Topological Polar Surface Area (TPSA) 113.00 Ų
XlogP 1.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,4R,6S,8S,9R,10S,11S,13S,15R)-8-acetyloxy-6,11,15-trihydroxy-5,5,9-trimethyl-14-methylidene-2-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.91% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 87.60% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.02% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.18% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.52% 97.21%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.44% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.11% 100.00%
CHEMBL2581 P07339 Cathepsin D 82.04% 98.95%

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 adenanthus

Cross-Links

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PubChem 10972161
LOTUS LTS0071893
wikiData Q104915152