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(5R,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one

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 b7fcb673-88a3-40db-8838-f9ffa41fff5b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name (5R,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one
SMILES (Canonical) CC1=CC2(CC(C(O2)OC)C3CCC4(C3(CCC56C4CCC7C5(C6)C=CC(=O)C7(C)C)C)C)OC1=O
SMILES (Isomeric) CC1=C[C@@]2(C[C@@H]([C@H](O2)OC)[C@H]3CC[C@@]4([C@@]3(CC[C@]56[C@H]4CC[C@@H]7[C@]5(C6)C=CC(=O)C7(C)C)C)C)OC1=O
InChI InChI=1S/C31H42O5/c1-18-15-31(35-24(18)33)16-19(25(34-6)36-31)20-9-11-28(5)22-8-7-21-26(2,3)23(32)10-12-29(21)17-30(22,29)14-13-27(20,28)4/h10,12,15,19-22,25H,7-9,11,13-14,16-17H2,1-6H3/t19-,20-,21+,22+,25+,27-,28+,29-,30+,31-/m1/s1
InChI Key BITNKCGZAOAJNA-CTOJUNPXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H42O5
Molecular Weight 494.70 g/mol
Exact Mass 494.30322444 g/mol
Topological Polar Surface Area (TPSA) 61.80 Ų
XlogP 6.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (5R,7S,8R)-7-methoxy-3-methyl-8-[(1S,3S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-4-enyl]-1,6-dioxaspiro[4.4]non-3-en-2-one

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.25% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.44% 96.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.27% 97.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.88% 97.09%
CHEMBL1871 P10275 Androgen Receptor 90.68% 96.43%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.89% 93.99%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.27% 100.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.07% 99.18%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.85% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.55% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.37% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.10% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 85.86% 94.75%
CHEMBL4208 P20618 Proteasome component C5 84.57% 90.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 83.30% 94.80%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.94% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.33% 96.61%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.11% 89.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 80.91% 90.24%
CHEMBL2581 P07339 Cathepsin D 80.83% 98.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.77% 82.38%
CHEMBL3820 P35557 Hexokinase type IV 80.45% 91.96%

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.
Kleinhovia hospita

Cross-Links

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PubChem 44178847
LOTUS LTS0169899
wikiData Q104936772