[(1S,3R,6R,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

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Internal ID 3b966dda-ad93-4f04-86c6-ac06eb6c6fbc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6R,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC(C)C(=C)CCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C
SMILES (Isomeric) C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@@H]2CC[C@H]5[C@]3(C4)CC[C@H](C5(C)C)OC(=O)/C=C/C6=CC=C(C=C6)O)C)C
InChI InChI=1S/C40H58O3/c1-26(2)27(3)9-10-28(4)31-19-21-38(8)33-17-16-32-36(5,6)34(43-35(42)18-13-29-11-14-30(41)15-12-29)20-22-39(32)25-40(33,39)24-23-37(31,38)7/h11-15,18,26,28,31-34,41H,3,9-10,16-17,19-25H2,1-2,4-8H3/b18-13+/t28-,31-,32-,33-,34-,37-,38+,39-,40+/m1/s1
InChI Key NWCFXEYHLYCCTG-YGVVUEFPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O3
Molecular Weight 586.90 g/mol
Exact Mass 586.43859571 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 12.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,3R,6R,8S,11R,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.24% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.68% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.21% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.72% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.84% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.15% 95.56%
CHEMBL206 P03372 Estrogen receptor alpha 93.13% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.93% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.74% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 87.16% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.65% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.42% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.11% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 85.01% 93.99%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.33% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.27% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.02% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.23% 91.19%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.94% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.61% 89.62%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.29% 94.78%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.20% 94.97%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.79% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.08% 93.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 80.03% 85.00%

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.
Bulbophyllum elatum

Cross-Links

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PubChem 163193336
LOTUS LTS0135874
wikiData Q105186530