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

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 c2536bd0-4d93-4564-a19f-ef4fae35c201
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [17-(1-benzoyloxyethyl)-11,14-dihydroxy-3-[4-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3-methoxy-5-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] benzoate
SMILES (Canonical) CC1COC(C(C1OC2CC(C(C(O2)C)O)OC)OC)OC3CCC4(C5C(CC=C4C3)C6(CCC(C6(C(C5O)OC(=O)C7=CC=CC=C7)C)C(C)OC(=O)C8=CC=CC=C8)O)C
SMILES (Isomeric) CC1COC(C(C1OC2CC(C(C(O2)C)O)OC)OC)OC3CCC4(C5C(CC=C4C3)C6(CCC(C6(C(C5O)OC(=O)C7=CC=CC=C7)C)C(C)OC(=O)C8=CC=CC=C8)O)C
InChI InChI=1S/C49H66O13/c1-27-26-57-46(42(56-7)41(27)61-37-25-36(55-6)39(50)29(3)58-37)60-33-20-22-47(4)32(24-33)18-19-35-38(47)40(51)43(62-45(53)31-16-12-9-13-17-31)48(5)34(21-23-49(35,48)54)28(2)59-44(52)30-14-10-8-11-15-30/h8-18,27-29,33-43,46,50-51,54H,19-26H2,1-7H3
InChI Key BFEPSODXUYTNMC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H66O13
Molecular Weight 863.00 g/mol
Exact Mass 862.45034216 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 6.10
Atomic LogP (AlogP) 6.02
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9675 96.75%
Caco-2 - 0.8668 86.68%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.8255 82.55%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8497 84.97%
OATP1B3 inhibitior + 0.9547 95.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6918 69.18%
BSEP inhibitior + 0.9854 98.54%
P-glycoprotein inhibitior + 0.7673 76.73%
P-glycoprotein substrate + 0.7893 78.93%
CYP3A4 substrate + 0.7424 74.24%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8651 86.51%
CYP3A4 inhibition - 0.6871 68.71%
CYP2C9 inhibition - 0.8969 89.69%
CYP2C19 inhibition - 0.9307 93.07%
CYP2D6 inhibition - 0.9370 93.70%
CYP1A2 inhibition - 0.7452 74.52%
CYP2C8 inhibition + 0.7905 79.05%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.4998 49.98%
Eye corrosion - 0.9917 99.17%
Eye irritation - 0.9085 90.85%
Skin irritation - 0.5524 55.24%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7849 78.49%
Micronuclear - 0.6400 64.00%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.9038 90.38%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8833 88.33%
Acute Oral Toxicity (c) I 0.5809 58.09%
Estrogen receptor binding + 0.7977 79.77%
Androgen receptor binding + 0.7413 74.13%
Thyroid receptor binding + 0.6074 60.74%
Glucocorticoid receptor binding + 0.7901 79.01%
Aromatase binding + 0.5505 55.05%
PPAR gamma + 0.7881 78.81%
Honey bee toxicity - 0.6335 63.35%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5845 58.45%
Fish aquatic toxicity + 0.9909 99.09%

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 98.45% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.86% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.99% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.72% 83.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.91% 91.11%
CHEMBL5028 O14672 ADAM10 92.33% 97.50%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 92.05% 94.08%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.99% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.62% 99.23%
CHEMBL226 P30542 Adenosine A1 receptor 90.31% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.04% 95.89%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 89.77% 94.97%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.91% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.16% 91.07%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 86.35% 94.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.08% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.92% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.54% 89.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.10% 94.62%
CHEMBL5255 O00206 Toll-like receptor 4 84.74% 92.50%
CHEMBL204 P00734 Thrombin 84.52% 96.01%
CHEMBL221 P23219 Cyclooxygenase-1 84.03% 90.17%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.15% 97.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.04% 93.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.80% 95.89%
CHEMBL2535 P11166 Glucose transporter 81.31% 98.75%

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.
Periploca calophylla

Cross-Links

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PubChem 163030244
LOTUS LTS0058136
wikiData Q104934067