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


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[,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
Popularity 0 references in papers

Physical and Chemical Properties

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


There are no found synonyms.

2D Structure

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[,3.03,8.012,16]octadecanyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

3D Structure


ADMET Properties (via admetSAR 2)

Target Value Probability (raw) Probability (%)
No predicted properties yet!



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

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


PubChem 163193336
LOTUS LTS0135874
wikiData Q105186530