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17-[7-[5-(1,2-Dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-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 b63f4b01-e8c5-4973-94f9-97c7875adc0f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives
IUPAC Name 17-[7-[5-(1,2-dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
SMILES (Canonical) CC(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C(C)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O
SMILES (Isomeric) CC(COC1C(C(C(O1)C(CO)O)O)OC2C(C(C(CO2)O)O)OC)C(C)C=CC(C)C3CC(C4C3(CCC5C4(CC(C6C5(CCC(C6O)O)C)O)O)C)O
InChI InChI=1S/C40H68O15/c1-18(20(3)16-52-37-34(31(49)32(54-37)25(45)15-41)55-36-33(51-6)30(48)26(46)17-53-36)7-8-19(2)21-13-23(43)35-38(21,4)12-10-27-39(5)11-9-22(42)29(47)28(39)24(44)14-40(27,35)50/h7-8,18-37,41-50H,9-17H2,1-6H3
InChI Key YBBXPJPYMJIXBD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H68O15
Molecular Weight 789.00 g/mol
Exact Mass 788.45582146 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.57
H-Bond Acceptor 15
H-Bond Donor 10
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 17-[7-[5-(1,2-Dihydroxyethyl)-3-(4,5-dihydroxy-3-methoxyoxan-2-yl)oxy-4-hydroxyoxolan-2-yl]oxy-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5527 55.27%
Caco-2 - 0.8770 87.70%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.6293 62.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8407 84.07%
OATP1B3 inhibitior + 0.9385 93.85%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior + 0.6216 62.16%
P-glycoprotein inhibitior + 0.7214 72.14%
P-glycoprotein substrate + 0.7067 70.67%
CYP3A4 substrate + 0.7466 74.66%
CYP2C9 substrate - 0.8020 80.20%
CYP2D6 substrate - 0.8461 84.61%
CYP3A4 inhibition - 0.9546 95.46%
CYP2C9 inhibition - 0.9251 92.51%
CYP2C19 inhibition - 0.9035 90.35%
CYP2D6 inhibition - 0.9497 94.97%
CYP1A2 inhibition - 0.9256 92.56%
CYP2C8 inhibition + 0.6771 67.71%
CYP inhibitory promiscuity - 0.9525 95.25%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5931 59.31%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9151 91.51%
Skin irritation - 0.6442 64.42%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7835 78.35%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6446 64.46%
skin sensitisation - 0.9259 92.59%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.8935 89.35%
Acute Oral Toxicity (c) I 0.7412 74.12%
Estrogen receptor binding + 0.7758 77.58%
Androgen receptor binding + 0.7040 70.40%
Thyroid receptor binding - 0.5285 52.85%
Glucocorticoid receptor binding + 0.5823 58.23%
Aromatase binding + 0.6253 62.53%
PPAR gamma + 0.7376 73.76%
Honey bee toxicity - 0.6472 64.72%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6700 67.00%
Fish aquatic toxicity + 0.7782 77.82%

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 99.84% 97.25%
CHEMBL204 P00734 Thrombin 99.47% 96.01%
CHEMBL226 P30542 Adenosine A1 receptor 98.88% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.22% 96.09%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 96.86% 95.58%
CHEMBL2581 P07339 Cathepsin D 96.30% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.10% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 92.11% 97.14%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 91.98% 92.88%
CHEMBL4302 P08183 P-glycoprotein 1 91.78% 92.98%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.56% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 90.70% 91.07%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 90.30% 92.86%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.44% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.72% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.39% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 86.44% 97.28%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 85.58% 94.97%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.19% 97.21%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 85.18% 97.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.17% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 84.78% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 84.11% 83.82%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.67% 98.75%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 83.56% 92.38%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 83.41% 94.23%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.18% 97.33%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 82.98% 95.36%
CHEMBL233 P35372 Mu opioid receptor 82.88% 97.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.88% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.82% 86.33%
CHEMBL4581 P52732 Kinesin-like protein 1 82.61% 93.18%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.36% 88.81%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.25% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.75% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.56% 88.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.06% 96.61%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.86% 94.08%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.80% 96.25%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 80.62% 95.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.56% 96.95%
CHEMBL3820 P35557 Hexokinase type IV 80.01% 91.96%

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 73810850
LOTUS LTS0257522
wikiData Q105345751