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17-[5-[5-Hydroxy-4-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol

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 43087f68-9b26-4d87-b867-01ee36e722be
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 17-[5-[5-hydroxy-4-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol
SMILES (Canonical) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(C(C(C4C3(CCC(C4)O)C)O)O)O)C)O)OC5C(C(C(CO5)O)OC)OC6C(C(C(CO6)O)O)O
SMILES (Isomeric) CC(C)C(CCC(C)C1CC(C2C1(CCC3C2(C(C(C4C3(CCC(C4)O)C)O)O)O)C)O)OC5C(C(C(CO5)O)OC)OC6C(C(C(CO6)O)O)O
InChI InChI=1S/C38H66O14/c1-17(2)25(51-35-31(30(48-6)24(42)16-50-35)52-34-29(45)28(44)23(41)15-49-34)8-7-18(3)20-14-22(40)32-37(20,5)12-10-26-36(4)11-9-19(39)13-21(36)27(43)33(46)38(26,32)47/h17-35,39-47H,7-16H2,1-6H3
InChI Key OLAOJGSDSXDXSZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H66O14
Molecular Weight 746.90 g/mol
Exact Mass 746.44525677 g/mol
Topological Polar Surface Area (TPSA) 228.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.05
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[5-[5-Hydroxy-4-methoxy-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,7,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4763 47.63%
Caco-2 - 0.8755 87.55%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6679 66.79%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8258 82.58%
OATP1B3 inhibitior + 0.8950 89.50%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.6939 69.39%
P-glycoprotein inhibitior + 0.7113 71.13%
P-glycoprotein substrate + 0.6612 66.12%
CYP3A4 substrate + 0.7341 73.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8358 83.58%
CYP3A4 inhibition - 0.9680 96.80%
CYP2C9 inhibition - 0.8790 87.90%
CYP2C19 inhibition - 0.8772 87.72%
CYP2D6 inhibition - 0.9566 95.66%
CYP1A2 inhibition - 0.9223 92.23%
CYP2C8 inhibition + 0.5311 53.11%
CYP inhibitory promiscuity - 0.9740 97.40%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.6637 66.37%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9157 91.57%
Skin irritation - 0.7287 72.87%
Skin corrosion - 0.9528 95.28%
Ames mutagenesis - 0.6378 63.78%
Human Ether-a-go-go-Related Gene inhibition + 0.6798 67.98%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.7332 73.32%
skin sensitisation - 0.9169 91.69%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8827 88.27%
Acute Oral Toxicity (c) I 0.5746 57.46%
Estrogen receptor binding + 0.6746 67.46%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding - 0.5965 59.65%
Glucocorticoid receptor binding - 0.5187 51.87%
Aromatase binding + 0.5999 59.99%
PPAR gamma + 0.6662 66.62%
Honey bee toxicity - 0.6560 65.60%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7639 76.39%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.54% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.31% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 91.72% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.20% 97.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.41% 95.58%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.61% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.93% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.87% 95.89%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 87.24% 92.78%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.65% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.35% 98.95%
CHEMBL2179 P04062 Beta-glucocerebrosidase 85.22% 85.31%
CHEMBL233 P35372 Mu opioid receptor 84.73% 97.93%
CHEMBL1871 P10275 Androgen Receptor 84.69% 96.43%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 83.69% 82.69%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.18% 92.62%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.90% 90.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.58% 95.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.28% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.84% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.23% 92.88%
CHEMBL5028 O14672 ADAM10 80.93% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.20% 100.00%
CHEMBL4581 P52732 Kinesin-like protein 1 80.13% 93.18%

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.
Printzia polifolia

Cross-Links

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PubChem 13872056
LOTUS LTS0120261
wikiData Q105193872