13-(2-Hydroxy-6-methylhept-5-en-2-yl)-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one

Details

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Internal ID f5395754-030b-43d6-b5a0-77d29443162c
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name 13-(2-hydroxy-6-methylhept-5-en-2-yl)-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1CC3C4C2(CCC(C4(CCC(=O)O3)C)C(=C)C)C)C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1CC3C4C2(CCC(C4(CCC(=O)O3)C)C(=C)C)C)C)O)C
InChI InChI=1S/C30H48O3/c1-19(2)10-9-14-30(8,32)22-12-16-28(6)23(22)18-24-26-27(5,15-13-25(31)33-24)21(20(3)4)11-17-29(26,28)7/h10,21-24,26,32H,3,9,11-18H2,1-2,4-8H3
InChI Key UJKRXDRUBVRCPX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O3
Molecular Weight 456.70 g/mol
Exact Mass 456.36034539 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 8.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 13-(2-Hydroxy-6-methylhept-5-en-2-yl)-1,5,16-trimethyl-4-prop-1-en-2-yl-9-oxatetracyclo[8.6.1.05,17.012,16]heptadecan-8-one

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 99.45% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.18% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.36% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.28% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.23% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.33% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 87.92% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.40% 95.89%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.20% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.80% 86.33%
CHEMBL1977 P11473 Vitamin D receptor 84.95% 99.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.02% 92.94%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.01% 97.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 82.80% 96.09%
CHEMBL1871 P10275 Androgen Receptor 82.41% 96.43%
CHEMBL5028 O14672 ADAM10 81.60% 97.50%
CHEMBL1902 P62942 FK506-binding protein 1A 80.09% 97.05%

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.
Betula fruticosa

Cross-Links

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PubChem 85243908
LOTUS LTS0082566
wikiData Q105274010