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2-[2-(4',16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 d01c5256-86d2-49d5-85f0-ebe6ce67459c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name 2-[2-(4',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
SMILES (Isomeric) CC1COC2(CC1O)C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)OC7C(C(C(CO7)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C
InChI InChI=1S/C43H68O17/c1-17-14-55-43(13-25(17)45)18(2)30-28(60-43)12-24-22-7-6-20-10-21(44)11-29(42(20,5)23(22)8-9-41(24,30)4)57-40-37(59-39-35(52)33(50)31(48)19(3)56-39)36(27(47)16-54-40)58-38-34(51)32(49)26(46)15-53-38/h6,17-19,21-40,44-52H,7-16H2,1-5H3
InChI Key QMLCCIVTIDNJRB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O17
Molecular Weight 857.00 g/mol
Exact Mass 856.44565070 g/mol
Topological Polar Surface Area (TPSA) 256.00 Ų
XlogP -0.40
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 17
H-Bond Donor 9
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-(4',16-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl)oxy-5-hydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-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 + 0.8347 83.47%
Caco-2 - 0.8841 88.41%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7441 74.41%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8712 87.12%
OATP1B3 inhibitior + 0.9359 93.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7577 75.77%
P-glycoprotein inhibitior + 0.7220 72.20%
P-glycoprotein substrate + 0.6565 65.65%
CYP3A4 substrate + 0.7583 75.83%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.8129 81.29%
CYP3A4 inhibition - 0.9608 96.08%
CYP2C9 inhibition - 0.9190 91.90%
CYP2C19 inhibition - 0.9246 92.46%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.9018 90.18%
CYP2C8 inhibition + 0.7801 78.01%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.4901 49.01%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.5265 52.65%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7481 74.81%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.6695 66.95%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6125 61.25%
Nephrotoxicity - 0.8494 84.94%
Acute Oral Toxicity (c) I 0.5153 51.53%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7337 73.37%
Thyroid receptor binding - 0.5903 59.03%
Glucocorticoid receptor binding - 0.5098 50.98%
Aromatase binding + 0.6627 66.27%
PPAR gamma + 0.7202 72.02%
Honey bee toxicity - 0.5929 59.29%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9504 95.04%

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 98.82% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.26% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.09% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.44% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.81% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.63% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.25% 89.00%
CHEMBL1914 P06276 Butyrylcholinesterase 90.57% 95.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.84% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.36% 95.89%
CHEMBL221 P23219 Cyclooxygenase-1 87.59% 90.17%
CHEMBL332 P03956 Matrix metalloproteinase-1 86.06% 94.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.70% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 85.16% 97.53%
CHEMBL2581 P07339 Cathepsin D 85.01% 98.95%
CHEMBL1871 P10275 Androgen Receptor 83.21% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.42% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.23% 92.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.02% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.67% 93.04%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 80.68% 89.05%

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.
Ornithogalum thyrsoides

Cross-Links

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PubChem 72760131
LOTUS LTS0260681
wikiData Q105224040