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2-[4-Hydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(hydroxymethyl)-4-methoxyoxan-3-ol

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 47a6b5f2-83f8-4a7e-80b4-af938732a1c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-[4-hydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(hydroxymethyl)-4-methoxyoxan-3-ol
SMILES (Canonical) CC1C(C(CC(O1)OC2C(OC(C(C2OC)O)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5CCC6(C7CCC8(C(CCC8(C7CC=C6C5)O)C(C)O)C)C)C)C)CO)OC)O
SMILES (Isomeric) CC1C(C(CC(O1)OC2C(OC(C(C2OC)O)OC3C(OC(CC3O)OC4C(OC(CC4OC)OC5CCC6(C7CCC8(C(CCC8(C7CC=C6C5)O)C(C)O)C)C)C)C)CO)OC)O
InChI InChI=1S/C48H80O17/c1-23(50)29-14-17-48(54)31-11-10-27-18-28(12-15-46(27,5)30(31)13-16-47(29,48)6)61-37-21-34(56-8)42(26(4)60-37)63-36-19-32(51)41(25(3)59-36)65-45-40(53)44(57-9)43(35(22-49)62-45)64-38-20-33(55-7)39(52)24(2)58-38/h10,23-26,28-45,49-54H,11-22H2,1-9H3
InChI Key JTQHYPFKHZLTSH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 223.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 2.85
H-Bond Acceptor 17
H-Bond Donor 6
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[4-Hydroxy-6-[6-[[14-hydroxy-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-2-methyloxan-3-yl]oxy-5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-6-(hydroxymethyl)-4-methoxyoxan-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9380 93.80%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7288 72.88%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8654 86.54%
OATP1B3 inhibitior + 0.9214 92.14%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8746 87.46%
P-glycoprotein inhibitior + 0.7436 74.36%
P-glycoprotein substrate + 0.7354 73.54%
CYP3A4 substrate + 0.7308 73.08%
CYP2C9 substrate - 0.7890 78.90%
CYP2D6 substrate - 0.8389 83.89%
CYP3A4 inhibition - 0.8452 84.52%
CYP2C9 inhibition - 0.9086 90.86%
CYP2C19 inhibition - 0.9278 92.78%
CYP2D6 inhibition - 0.9486 94.86%
CYP1A2 inhibition - 0.8627 86.27%
CYP2C8 inhibition + 0.6211 62.11%
CYP inhibitory promiscuity - 0.8955 89.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5397 53.97%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9089 90.89%
Skin irritation + 0.5226 52.26%
Skin corrosion - 0.9503 95.03%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8120 81.20%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.9213 92.13%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.9468 94.68%
Acute Oral Toxicity (c) I 0.4523 45.23%
Estrogen receptor binding + 0.8425 84.25%
Androgen receptor binding + 0.7689 76.89%
Thyroid receptor binding - 0.4942 49.42%
Glucocorticoid receptor binding + 0.7270 72.70%
Aromatase binding + 0.6615 66.15%
PPAR gamma + 0.8057 80.57%
Honey bee toxicity - 0.6299 62.99%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6300 63.00%
Fish aquatic toxicity + 0.8636 86.36%

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 99.22% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.44% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.83% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 96.68% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.08% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.64% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.78% 100.00%
CHEMBL2581 P07339 Cathepsin D 92.18% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.09% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.97% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.81% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.32% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.84% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.81% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.54% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.44% 91.07%
CHEMBL4072 P07858 Cathepsin B 83.64% 93.67%
CHEMBL1914 P06276 Butyrylcholinesterase 83.12% 95.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.86% 97.33%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.36% 86.33%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.16% 95.00%

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.
Adenia cissampeloides

Cross-Links

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PubChem 163087792
LOTUS LTS0010613
wikiData Q105134930