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7-hydroxy-17-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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 66d66e9e-3552-42cf-aa6d-41c0363522bd
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 7-hydroxy-17-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde
SMILES (Canonical) CC(C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C=O)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
SMILES (Isomeric) CC(C1CCC2(C1(CCC3(C2C(C=C4C3CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C=O)C)C)C(C(C=C(C)C)OC6C(C(C(C(O6)CO)O)O)O)O
InChI InChI=1S/C42H68O15/c1-19(2)14-25(54-37-34(52)32(50)30(48)26(16-43)55-37)29(47)20(3)21-10-11-41(7)36-24(46)15-23-22(42(36,18-45)13-12-40(21,41)6)8-9-28(39(23,4)5)57-38-35(53)33(51)31(49)27(17-44)56-38/h14-15,18,20-22,24-38,43-44,46-53H,8-13,16-17H2,1-7H3
InChI Key ZCVDJGDEHWAVSV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O15
Molecular Weight 813.00 g/mol
Exact Mass 812.45582146 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP 1.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-hydroxy-17-[3-hydroxy-6-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-4,4,13,14-tetramethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-9-carbaldehyde

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 98.66% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.27% 97.25%
CHEMBL2581 P07339 Cathepsin D 88.58% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.17% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.75% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.71% 90.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.48% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.77% 89.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 83.47% 98.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.78% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.44% 97.14%
CHEMBL3401 O75469 Pregnane X receptor 82.43% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.12% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.20% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.03% 91.07%

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.
Momordica charantia

Cross-Links

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PubChem 75214647
LOTUS LTS0170737
wikiData Q105371735