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[(8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

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 7d043746-e930-4f93-a338-c62e3bbefa47
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [(8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H54O10/c1-18(17-43-33-32(42)31(41)30(40)28(16-36)45-33)6-9-26(39)19(2)29-27(44-20(3)37)15-25-23-8-7-21-14-22(38)10-12-34(21,4)24(23)11-13-35(25,29)5/h14,18-19,23-25,27-33,36,40-42H,6-13,15-17H2,1-5H3/t18?,19-,23-,24+,25+,27-,28-,29+,30-,31+,32-,33-,34+,35+/m1/s1
InChI Key CEZRXOYRFOTMLI-IJWNDTCXSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H54O10
Molecular Weight 634.80 g/mol
Exact Mass 634.37169792 g/mol
Topological Polar Surface Area (TPSA) 160.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.11
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(2S)-6-methyl-3-oxo-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-16-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7589 75.89%
Caco-2 - 0.8483 84.83%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.8533 85.33%
OATP2B1 inhibitior - 0.5759 57.59%
OATP1B1 inhibitior + 0.8383 83.83%
OATP1B3 inhibitior + 0.8211 82.11%
MATE1 inhibitior - 0.9412 94.12%
OCT2 inhibitior - 0.5548 55.48%
BSEP inhibitior + 0.7089 70.89%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate + 0.5089 50.89%
CYP3A4 substrate + 0.7697 76.97%
CYP2C9 substrate - 0.7960 79.60%
CYP2D6 substrate - 0.8978 89.78%
CYP3A4 inhibition - 0.9060 90.60%
CYP2C9 inhibition - 0.9012 90.12%
CYP2C19 inhibition - 0.9116 91.16%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8253 82.53%
CYP2C8 inhibition + 0.5336 53.36%
CYP inhibitory promiscuity - 0.9249 92.49%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6809 68.09%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9343 93.43%
Skin irritation - 0.5156 51.56%
Skin corrosion - 0.9439 94.39%
Ames mutagenesis - 0.8515 85.15%
Human Ether-a-go-go-Related Gene inhibition + 0.7633 76.33%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7134 71.34%
skin sensitisation - 0.9368 93.68%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity - 0.9118 91.18%
Acute Oral Toxicity (c) III 0.6090 60.90%
Estrogen receptor binding + 0.7303 73.03%
Androgen receptor binding + 0.7695 76.95%
Thyroid receptor binding - 0.6252 62.52%
Glucocorticoid receptor binding + 0.6482 64.82%
Aromatase binding + 0.6162 61.62%
PPAR gamma + 0.5957 59.57%
Honey bee toxicity - 0.6573 65.73%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9719 97.19%

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 99.25% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.82% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 97.28% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.27% 97.09%
CHEMBL2581 P07339 Cathepsin D 93.59% 98.95%
CHEMBL1871 P10275 Androgen Receptor 91.62% 96.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.39% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.57% 97.25%
CHEMBL4581 P52732 Kinesin-like protein 1 89.18% 93.18%
CHEMBL226 P30542 Adenosine A1 receptor 88.66% 95.93%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 88.23% 94.08%
CHEMBL340 P08684 Cytochrome P450 3A4 87.83% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.22% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 86.80% 90.17%
CHEMBL5255 O00206 Toll-like receptor 4 86.78% 92.50%
CHEMBL237 P41145 Kappa opioid receptor 85.68% 98.10%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.33% 85.14%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.84% 96.00%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.95% 94.23%
CHEMBL5028 O14672 ADAM10 82.74% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.29% 95.56%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 81.73% 89.05%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.77% 92.62%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.74% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.29% 97.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.03% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 10054832
LOTUS LTS0107296
wikiData Q105102393