(3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol

Details

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Internal ID f9970a4d-f441-4df7-82f2-b0ae77e58f8d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name (3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-diol
SMILES (Canonical) CCC(CC(C(C)C1CCC2C1(CCC3C2CC4(C3(CCC(C4)O)C)O)C)O)C(C)C
SMILES (Isomeric) CC[C@H](C[C@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@]4([C@@]3(CC[C@@H](C4)O)C)O)C)O)C(C)C
InChI InChI=1S/C28H50O3/c1-7-19(17(2)3)14-25(30)18(4)22-8-9-23-21-16-28(31)15-20(29)10-13-27(28,6)24(21)11-12-26(22,23)5/h17-25,29-31H,7-16H2,1-6H3/t18-,19+,20-,21-,22+,23-,24-,25+,26+,27+,28+/m0/s1
InChI Key ISHYRWONHGVJSA-UIIJHOAUSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H50O3
Molecular Weight 434.70 g/mol
Exact Mass 434.37599545 g/mol
Topological Polar Surface Area (TPSA) 60.70 Ų
XlogP 7.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,3aS,5aS,5bR,8S,9aS,10aS,10bS)-3-[(2S,3R,5R)-5-ethyl-3-hydroxy-6-methylheptan-2-yl]-3a,5b-dimethyl-2,3,4,5,5a,6,7,8,9,10,10a,10b-dodecahydro-1H-cyclopenta[a]fluorene-8,9a-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 98.79% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.99% 96.09%
CHEMBL206 P03372 Estrogen receptor alpha 97.19% 97.64%
CHEMBL226 P30542 Adenosine A1 receptor 96.26% 95.93%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.50% 96.38%
CHEMBL242 Q92731 Estrogen receptor beta 95.40% 98.35%
CHEMBL221 P23219 Cyclooxygenase-1 92.87% 90.17%
CHEMBL240 Q12809 HERG 90.50% 89.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.48% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.41% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 89.80% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.69% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.96% 91.11%
CHEMBL268 P43235 Cathepsin K 88.45% 96.85%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 88.42% 92.86%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.28% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.97% 94.45%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.42% 100.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.28% 85.31%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 84.99% 95.00%
CHEMBL1871 P10275 Androgen Receptor 83.43% 96.43%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.40% 94.78%
CHEMBL4208 P20618 Proteasome component C5 82.89% 90.00%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.75% 95.36%
CHEMBL4588 P22894 Matrix metalloproteinase 8 82.60% 94.66%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.31% 96.47%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.15% 95.50%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.52% 94.50%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.28% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.39% 97.14%

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.
Glinus lotoides
Polycarpon succulentum
Taiwania cryptomerioides

Cross-Links

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PubChem 15350017
LOTUS LTS0214483
wikiData Q105157530