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Sipholenol M

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 992bc46f-518a-4599-9372-c12f7692f3e5
Taxonomy Organoheterocyclic compounds > Oxepanes
IUPAC Name (3S,5aS,6S,7S,9aS)-6-[2-[(3R,4aS,5S,8aR)-3-hydroperoxy-5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILES (Canonical) CC1=C(C2C(CC1OO)C(CCC2(C)C)(C)O)CCC3C4(CCC(C(OC4CCC3(C)O)(C)C)O)C
SMILES (Isomeric) CC1=C([C@@H]2[C@H](C[C@H]1OO)[C@@](CCC2(C)C)(C)O)CC[C@H]3[C@@]4(CC[C@@H](C(O[C@H]4CC[C@]3(C)O)(C)C)O)C
InChI InChI=1S/C30H52O6/c1-18-19(25-20(17-21(18)36-34)29(7,32)16-15-26(25,2)3)9-10-22-28(6)13-11-23(31)27(4,5)35-24(28)12-14-30(22,8)33/h20-25,31-34H,9-17H2,1-8H3/t20-,21+,22-,23-,24-,25+,28-,29-,30-/m0/s1
InChI Key CXYXLYVALJRWSW-CAEUIZDWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H52O6
Molecular Weight 508.70 g/mol
Exact Mass 508.37638937 g/mol
Topological Polar Surface Area (TPSA) 99.40 Ų
XlogP 3.40

Synonyms

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(3S,5aS,6S,7S,9aS)-6-(2-((3R,4aS,5S,8aR)-3-hydroperoxy-5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydronaphthalen-1-yl)ethyl)-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo(b)oxepine-3,7-diol
(3S,5aS,6S,7S,9aS)-6-[2-[(3R,4aS,5S,8aR)-3-hydroperoxy-5-hydroxy-2,5,8,8-tetramethyl-3,4,4a,6,7,8a-hexahydronaphthalen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
RefChem:183209
1169792-84-0
CHEMBL562995

2D Structure

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2D Structure of Sipholenol M

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 96.02% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.81% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 94.21% 97.79%
CHEMBL226 P30542 Adenosine A1 receptor 91.53% 95.93%
CHEMBL233 P35372 Mu opioid receptor 89.73% 97.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.34% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.34% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.91% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.76% 94.75%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.66% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.87% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.58% 95.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 86.12% 94.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.89% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.31% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.28% 89.00%
CHEMBL1871 P10275 Androgen Receptor 82.72% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.25% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.96% 92.62%

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 44234955
LOTUS LTS0113645
wikiData Q104972189