(2R)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propane-1,2-diol

Details

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Internal ID 67fa32d5-eef9-4914-8485-28813547373a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Hopanoids
IUPAC Name (2R)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propane-1,2-diol
SMILES (Canonical) CC1(CCCC2(C1CCC3(C2CCC4C3(CCC5C4(CCC5C(C)(CO)O)C)C)C)C)C
SMILES (Isomeric) C[C@]12CC[C@@H]([C@@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)[C@](C)(CO)O
InChI InChI=1S/C30H52O2/c1-25(2)14-8-15-27(4)22(25)13-18-29(6)24(27)10-9-23-26(3)16-11-21(30(7,32)19-31)20(26)12-17-28(23,29)5/h20-24,31-32H,8-19H2,1-7H3/t20-,21-,22-,23+,24+,26-,27-,28+,29+,30-/m0/s1
InChI Key BEXYZDKHOZFTHZ-BZRYGNOWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52O2
Molecular Weight 444.70 g/mol
Exact Mass 444.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 8.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2R)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propane-1,2-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 99.76% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.32% 96.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.51% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.47% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.23% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.85% 97.09%
CHEMBL2581 P07339 Cathepsin D 86.75% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.70% 95.89%
CHEMBL1937 Q92769 Histone deacetylase 2 86.56% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.39% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.75% 94.45%
CHEMBL4370 P16662 UDP-glucuronosyltransferase 2B7 84.57% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.38% 91.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.32% 100.00%
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 81.21% 94.01%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.13% 95.50%
CHEMBL3524 P56524 Histone deacetylase 4 80.96% 92.97%
CHEMBL233 P35372 Mu opioid receptor 80.83% 97.93%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.68% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 80.51% 98.10%

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.
Pyrrosia lingua

Cross-Links

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PubChem 162893844
LOTUS LTS0235905
wikiData Q104933738