(3S,6R)-6-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol

Details

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Internal ID 2235c107-ae1e-4471-8c40-24809a2e5d24
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (3S,6R)-6-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol
SMILES (Canonical) CC1C2CCC3C4(CCC(C4(CCC35C2(C5)CCC1O)C)C(C)CCC(C(C)(C)O)O)C
SMILES (Isomeric) C[C@H]1[C@H]2CC[C@H]3[C@@]4(CC[C@@H]([C@]4(CC[C@@]35[C@@]2(C5)CC[C@@H]1O)C)[C@H](C)CC[C@@H](C(C)(C)O)O)C
InChI InChI=1S/C29H50O3/c1-18(7-10-24(31)25(3,4)32)20-11-13-27(6)23-9-8-21-19(2)22(30)12-14-28(21)17-29(23,28)16-15-26(20,27)5/h18-24,30-32H,7-17H2,1-6H3/t18-,19+,20-,21-,22+,23+,24+,26-,27+,28-,29+/m1/s1
InChI Key PVLTYJRTESGVMY-CSGHZELJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H50O3
Molecular Weight 446.70 g/mol
Exact Mass 446.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 6.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,6R)-6-[(1S,3R,6S,7S,8R,11S,12S,15R,16R)-6-hydroxy-7,12,16-trimethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-methylheptane-2,3-diol

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 99.59% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 96.30% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL233 P35372 Mu opioid receptor 94.07% 97.93%
CHEMBL2996 Q05655 Protein kinase C delta 93.76% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.40% 96.09%
CHEMBL2581 P07339 Cathepsin D 91.66% 98.95%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.05% 94.78%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 88.91% 100.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.34% 100.00%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 85.64% 95.58%
CHEMBL1937 Q92769 Histone deacetylase 2 85.07% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.82% 97.09%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 84.54% 99.17%
CHEMBL1741186 P51449 Nuclear receptor ROR-gamma 84.32% 99.17%
CHEMBL3837 P07711 Cathepsin L 83.69% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 83.44% 90.17%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.43% 95.42%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 83.09% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.52% 93.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.47% 100.00%
CHEMBL1977 P11473 Vitamin D receptor 82.24% 99.43%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 81.76% 99.00%
CHEMBL237 P41145 Kappa opioid receptor 81.07% 98.10%
CHEMBL236 P41143 Delta opioid receptor 80.78% 99.35%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.57% 98.75%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.53% 95.69%
CHEMBL5203 P33316 dUTP pyrophosphatase 80.41% 99.18%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 80.36% 92.86%
CHEMBL1902 P62942 FK506-binding protein 1A 80.29% 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.
Aglaia rubiginosa

Cross-Links

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PubChem 162871028
LOTUS LTS0076368
wikiData Q105215506