(1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol

Details

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Internal ID 8b0c4d7d-0d21-4276-829f-e9cd46c8690e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-diol
SMILES (Canonical) CC(=C)C1CCC2(C1C3(CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)O)C)C)C)C
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@]3(CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4([C@@H](C[C@H](C5(C)C)O)O)C)C)C)C
InChI InChI=1S/C31H52O2/c1-19(2)20-10-13-27(5)16-17-30(8)28(6)14-11-21-26(3,4)23(32)18-24(33)31(21,9)22(28)12-15-29(30,7)25(20)27/h20-25,32-33H,1,10-18H2,2-9H3/t20-,21-,22-,23+,24+,25-,27+,28+,29+,30-,31-/m0/s1
InChI Key XQRXLYFCINEZCS-RNUURPSOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C31H52O2
Molecular Weight 456.70 g/mol
Exact Mass 456.396730897 g/mol
Topological Polar Surface Area (TPSA) 40.50 Ų
XlogP 9.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,3aR,5aS,5bR,7aS,9R,11R,11aR,11bS,13aR,13bS)-3a,5a,5b,8,8,11a,13a-heptamethyl-1-prop-1-en-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydro-1H-cyclopenta[a]chrysene-9,11-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 97.62% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.71% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 92.36% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.71% 92.94%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.12% 82.69%
CHEMBL206 P03372 Estrogen receptor alpha 87.84% 97.64%
CHEMBL259 P32245 Melanocortin receptor 4 87.13% 95.38%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.11% 91.11%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.70% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.02% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.82% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.80% 94.45%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.09% 98.99%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.77% 89.05%
CHEMBL1871 P10275 Androgen Receptor 81.54% 96.43%
CHEMBL2996 Q05655 Protein kinase C delta 80.21% 97.79%

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.
Phyllanthus sellowianus

Cross-Links

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PubChem 162898789
LOTUS LTS0073523
wikiData Q105340005