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1-[(3S,8S,10R,11S,12S,13S,14R,17R)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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 fff1bf2f-191d-4f0b-b64f-e7c22a4b3df6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[(3S,8S,10R,11S,12S,13S,14R,17R)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70O16/c1-20(44)26-13-16-43(50)41(26,7)37(48)32(47)36-39(5)14-12-25(17-24(39)11-15-42(36,43)49)59-40(6)19-28(52-9)34(23(4)58-40)56-29-18-27(51-8)33(22(3)54-29)57-38-31(46)35(53-10)30(45)21(2)55-38/h11,21-23,25-38,45-50H,12-19H2,1-10H3/t21?,22?,23?,25-,26-,27?,28?,29?,30?,31?,32-,33?,34?,35?,36?,37+,38?,39-,40?,41-,42-,43+/m0/s1
InChI Key WYDDJFJOZUNXCF-DQJFDHGFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O16
Molecular Weight 843.00 g/mol
Exact Mass 842.46638614 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(3S,8S,10R,11S,12S,13S,14R,17R)-3-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-2,6-dimethyloxan-2-yl]oxy-8,11,12,14-tetrahydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.80% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 95.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 94.08% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.97% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.44% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.08% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.93% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.55% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.05% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.60% 95.56%
CHEMBL5028 O14672 ADAM10 84.09% 97.50%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.92% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.75% 99.23%
CHEMBL340 P08684 Cytochrome P450 3A4 83.67% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 83.38% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.31% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.37% 95.89%
CHEMBL5255 O00206 Toll-like receptor 4 82.20% 92.50%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.77% 94.42%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.91% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.63% 85.14%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.27% 100.00%

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.
Ceropegia variegata

Cross-Links

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PubChem 162817552
LOTUS LTS0060128
wikiData Q105322070