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2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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 6d995584-befe-4332-8446-241529703d72
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives
IUPAC Name 2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(C)CCC1C(OC(O1)(C)C)(C)C2CCC3(C2(CC(C4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O
SMILES (Isomeric) CC(C)CCC1C(OC(O1)(C)C)(C)C2CCC3(C2(CC(C4C3=CC(=O)C5C4(CC(C(C5)O)O)C)O)C)O
InChI InChI=1S/C30H48O7/c1-16(2)8-9-24-29(7,37-26(3,4)36-24)23-10-11-30(35)18-13-19(31)17-12-20(32)21(33)14-27(17,5)25(18)22(34)15-28(23,30)6/h13,16-17,20-25,32-35H,8-12,14-15H2,1-7H3
InChI Key HNFIAGLFDMBJTE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H48O7
Molecular Weight 520.70 g/mol
Exact Mass 520.34000387 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 2.30

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[2,2,4-trimethyl-5-(3-methylbutyl)-1,3-dioxolan-4-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.73% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.80% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.96% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.07% 97.25%
CHEMBL2581 P07339 Cathepsin D 94.31% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.41% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.57% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.92% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.57% 96.61%
CHEMBL221 P23219 Cyclooxygenase-1 90.18% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.08% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.24% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.98% 93.99%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.89% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.77% 93.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.63% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.22% 92.62%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.00% 97.28%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.62% 90.71%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.35% 94.78%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.93% 85.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.59% 95.50%
CHEMBL1871 P10275 Androgen Receptor 80.31% 96.43%

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.
Serratula coronata
Serratula coronata subsp. coronata
Vitex strickeri

Cross-Links

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PubChem 85433138
LOTUS LTS0093915
wikiData Q105030840