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[3-[[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

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 d3602127-a567-4e62-8fed-f10fa242f9a8
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [3-[[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O)OC(=O)CCCCCCCCCCCCCCC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(C4CC=C3C2)CCC5C(C)CCCC(C)C)C)C)O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI InChI=1S/C68H123O13P/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-37-61(69)76-48-55(79-62(70)38-33-31-29-27-25-23-21-19-17-15-13-11-9-2)49-77-82(74,75)78-50-60-63(71)64(72)65(73)66(81-60)80-54-43-45-67(6)53(47-54)39-40-56-58-42-41-57(52(5)36-34-35-51(3)4)68(58,7)46-44-59(56)67/h39,51-52,54-60,63-66,71-73H,8-38,40-50H2,1-7H3,(H,74,75)
InChI Key NXMCVIAGVDODGT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H123O13P
Molecular Weight 1179.70 g/mol
Exact Mass 1178.87013097 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 20.30
Atomic LogP (AlogP) 16.77
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 44

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3-[[6-[[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8709 87.09%
Caco-2 - 0.8627 86.27%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7514 75.14%
OATP2B1 inhibitior - 0.8681 86.81%
OATP1B1 inhibitior + 0.8569 85.69%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8026 80.26%
BSEP inhibitior + 0.9346 93.46%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.7746 77.46%
CYP3A4 substrate + 0.7598 75.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8769 87.69%
CYP3A4 inhibition - 0.8400 84.00%
CYP2C9 inhibition - 0.7747 77.47%
CYP2C19 inhibition - 0.7776 77.76%
CYP2D6 inhibition - 0.8970 89.70%
CYP1A2 inhibition - 0.7949 79.49%
CYP2C8 inhibition + 0.7494 74.94%
CYP inhibitory promiscuity - 0.8249 82.49%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5977 59.77%
Eye corrosion - 0.9780 97.80%
Eye irritation - 0.9026 90.26%
Skin irritation - 0.6793 67.93%
Skin corrosion - 0.9050 90.50%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6441 64.41%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.6546 65.46%
skin sensitisation - 0.8608 86.08%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.6000 60.00%
Nephrotoxicity - 0.8146 81.46%
Acute Oral Toxicity (c) III 0.5263 52.63%
Estrogen receptor binding + 0.8509 85.09%
Androgen receptor binding + 0.7199 71.99%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6977 69.77%
Aromatase binding + 0.6277 62.77%
PPAR gamma + 0.7497 74.97%
Honey bee toxicity - 0.6602 66.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6473 64.73%
Fish aquatic toxicity + 0.9960 99.60%

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 99.04% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 98.01% 92.50%
CHEMBL2581 P07339 Cathepsin D 97.74% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.68% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.63% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.41% 95.17%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.40% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.01% 93.56%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 95.90% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.84% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 95.29% 85.94%
CHEMBL2179 P04062 Beta-glucocerebrosidase 95.11% 85.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 93.16% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 92.97% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 92.40% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.16% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.13% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.08% 90.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.60% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 91.30% 98.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.51% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 90.42% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 89.89% 80.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.77% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 88.26% 90.17%
CHEMBL1907 P15144 Aminopeptidase N 87.77% 93.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.70% 95.89%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.12% 89.05%
CHEMBL5957 P21589 5'-nucleotidase 84.74% 97.78%
CHEMBL1871 P10275 Androgen Receptor 84.67% 96.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.42% 96.90%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.38% 95.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.34% 94.33%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.98% 96.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.25% 97.50%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 83.05% 82.50%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.04% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.01% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.21% 92.62%
CHEMBL240 Q12809 HERG 81.66% 89.76%
CHEMBL5028 O14672 ADAM10 80.87% 97.50%
CHEMBL2514 O95665 Neurotensin receptor 2 80.40% 100.00%

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 162913089
LOTUS LTS0114889
wikiData Q104180121