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(2S,6S)-6-hydroxy-6-[(1R,3R,5R,7S,10S,14R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-2-methyl-4-oxoheptanoic acid

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 67de5847-755e-4833-bc5a-84ab13ee5d68
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives
IUPAC Name (2S,6S)-6-hydroxy-6-[(1R,3R,5R,7S,10S,14R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-2-methyl-4-oxoheptanoic acid
SMILES (Canonical) CC(CC(=O)CC(C)(C1=CC(=O)C2(C1(C(=O)C=C3C24C(O4)CC5C3(CCC(C5(C)C)O)C)C)C)O)C(=O)O
SMILES (Isomeric) C[C@@H](CC(=O)C[C@@](C)(C1=CC(=O)[C@@]2([C@@]1(C(=O)C=C3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5(C)C)O)C)C)C)O)C(=O)O
InChI InChI=1S/C30H40O8/c1-15(24(35)36)10-16(31)14-27(5,37)19-12-22(34)29(7)28(19,6)21(33)11-18-26(4)9-8-20(32)25(2,3)17(26)13-23-30(18,29)38-23/h11-12,15,17,20,23,32,37H,8-10,13-14H2,1-7H3,(H,35,36)/t15-,17-,20-,23+,26-,27-,28-,29+,30-/m0/s1
InChI Key RGIUMOMRONDUDR-FJDPWNAPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H40O8
Molecular Weight 528.60 g/mol
Exact Mass 528.27231823 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 0.60

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,6S)-6-hydroxy-6-[(1R,3R,5R,7S,10S,14R,18R)-7-hydroxy-6,6,10,14,18-pentamethyl-13,17-dioxo-2-oxapentacyclo[9.7.0.01,3.05,10.014,18]octadeca-11,15-dien-15-yl]-2-methyl-4-oxoheptanoic acid

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 99.46% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.50% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.68% 85.14%
CHEMBL4040 P28482 MAP kinase ERK2 94.51% 83.82%
CHEMBL226 P30542 Adenosine A1 receptor 93.01% 95.93%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 91.49% 88.84%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.71% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 90.17% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.16% 93.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.38% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.53% 89.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.30% 94.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.51% 86.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.11% 96.38%
CHEMBL5028 O14672 ADAM10 84.52% 97.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.73% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.50% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.44% 95.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.17% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 82.56% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.16% 99.23%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.95% 95.00%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.70% 85.31%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.81% 100.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163188238
LOTUS LTS0227862
wikiData Q105235880