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(2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol

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 acd56aa4-c878-4a4b-a93b-57a35548668c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name (2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O9/c1-17-13-35(28-31(5,44-28)16-41-35)43-25-22(17)30(4)11-12-34-15-33(34)10-9-21(42-27-24(38)23(37)18(36)14-40-27)29(2,3)19(33)7-8-20(34)32(30,6)26(25)39/h17-28,36-39H,7-16H2,1-6H3/t17-,18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,30-,31+,32-,33-,34+,35+/m1/s1
InChI Key DTEPMSNVPQVQDW-UNRATHGWSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O9
Molecular Weight 618.80 g/mol
Exact Mass 618.37678330 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.60
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3R,4S,5R)-2-[(1S,1'S,4S,4'R,5S,5'R,6'R,10'R,11'R,12'S,13'R,16'R,18'S,21'R)-11'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-18'-yl]oxyoxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6614 66.14%
Caco-2 - 0.8372 83.72%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6214 62.14%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9383 93.83%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.9074 90.74%
P-glycoprotein inhibitior + 0.7034 70.34%
P-glycoprotein substrate + 0.5376 53.76%
CYP3A4 substrate + 0.7160 71.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8215 82.15%
CYP3A4 inhibition - 0.9242 92.42%
CYP2C9 inhibition - 0.7864 78.64%
CYP2C19 inhibition - 0.8002 80.02%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.8695 86.95%
CYP2C8 inhibition + 0.7225 72.25%
CYP inhibitory promiscuity - 0.9723 97.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6102 61.02%
Eye corrosion - 0.9871 98.71%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.7152 71.52%
Skin corrosion - 0.9359 93.59%
Ames mutagenesis - 0.5370 53.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6720 67.20%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.8341 83.41%
skin sensitisation - 0.8792 87.92%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.7417 74.17%
Acute Oral Toxicity (c) I 0.5435 54.35%
Estrogen receptor binding - 0.6625 66.25%
Androgen receptor binding + 0.7745 77.45%
Thyroid receptor binding - 0.5743 57.43%
Glucocorticoid receptor binding + 0.6032 60.32%
Aromatase binding + 0.6678 66.78%
PPAR gamma + 0.5951 59.51%
Honey bee toxicity - 0.6979 69.79%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.5700 57.00%
Fish aquatic toxicity + 0.8930 89.30%

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 98.27% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.85% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.52% 97.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.99% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.28% 91.49%
CHEMBL325 Q13547 Histone deacetylase 1 86.67% 95.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.35% 95.89%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.97% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.88% 89.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.49% 98.75%
CHEMBL2581 P07339 Cathepsin D 84.93% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.38% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.84% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 83.64% 92.88%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.62% 94.78%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.06% 96.77%
CHEMBL259 P32245 Melanocortin receptor 4 82.68% 95.38%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.46% 82.69%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.25% 98.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.73% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.72% 95.50%

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.
Actaea vaginata

Cross-Links

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PubChem 162950755
LOTUS LTS0007999
wikiData Q104988242