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[6-[6-[6-[6-[7-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate

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 57da0c15-e7bf-46ff-b7be-abaf613a583c
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [6-[6-[6-[6-[7-[1-(3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC)OC(=O)C)OC)OC)OC)OC)OO2
SMILES (Isomeric) CC1C2C(CC(O1)OC(C)C3(CCC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)O)OCC7(CC(C(C(O7)C)OC8CC(C(C(O8)C)OC9CC(C(C(O9)C)OC1CC(C(C(O1)C)OC1CC(C(C(O1)C)OC)OC(=O)C)OC)OC)OC)OC)OO2
InChI InChI=1S/C65H106O23/c1-32-56(73-15)49(81-39(8)66)29-55(75-32)84-59-35(4)77-53(26-46(59)70-12)82-57-33(2)76-52(25-45(57)69-11)83-58-34(3)78-54(27-47(58)71-13)85-60-37(6)86-64(30-50(60)72-14)31-74-48-28-51(79-36(5)61(48)87-88-64)80-38(7)65(68)23-20-44-42-17-16-40-24-41(67)18-21-62(40,9)43(42)19-22-63(44,65)10/h16,32-38,41-61,67-68H,17-31H2,1-15H3
InChI Key UWLPLZCBXNDJEF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H106O23
Molecular Weight 1255.50 g/mol
Exact Mass 1254.71248962 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.60
Atomic LogP (AlogP) 6.89
H-Bond Acceptor 23
H-Bond Donor 2
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [6-[6-[6-[6-[7-[1-(3,17-Dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl)ethoxy]-4'-methoxy-2',9-dimethylspiro[4,5a,6,7,9,9a-hexahydropyrano[3,4-c][1,2,5]trioxepine-3,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-3-methoxy-2-methyloxan-4-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9712 97.12%
Caco-2 - 0.8623 86.23%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7417 74.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8361 83.61%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9765 97.65%
P-glycoprotein inhibitior + 0.7506 75.06%
P-glycoprotein substrate + 0.8250 82.50%
CYP3A4 substrate + 0.7639 76.39%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8801 88.01%
CYP3A4 inhibition - 0.9046 90.46%
CYP2C9 inhibition - 0.8501 85.01%
CYP2C19 inhibition - 0.8736 87.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.7396 73.96%
CYP2C8 inhibition + 0.7778 77.78%
CYP inhibitory promiscuity - 0.9494 94.94%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9002 90.02%
Skin irritation - 0.5411 54.11%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8013 80.13%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5875 58.75%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8006 80.06%
Acute Oral Toxicity (c) I 0.2927 29.27%
Estrogen receptor binding + 0.8250 82.50%
Androgen receptor binding + 0.7785 77.85%
Thyroid receptor binding + 0.6196 61.96%
Glucocorticoid receptor binding + 0.8065 80.65%
Aromatase binding + 0.6864 68.64%
PPAR gamma + 0.8310 83.10%
Honey bee toxicity - 0.5867 58.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.6045 60.45%
Fish aquatic toxicity + 0.9580 95.80%

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 99.21% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.08% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.76% 94.45%
CHEMBL204 P00734 Thrombin 97.31% 96.01%
CHEMBL1914 P06276 Butyrylcholinesterase 96.95% 95.00%
CHEMBL2581 P07339 Cathepsin D 94.84% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.18% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.75% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.42% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.32% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.12% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 90.88% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 89.87% 89.05%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.14% 89.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 88.56% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.12% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.05% 97.14%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 87.65% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.57% 93.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.03% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.76% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.35% 95.56%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.92% 92.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.87% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.43% 91.07%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.40% 94.08%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.65% 96.95%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.31% 100.00%
CHEMBL5028 O14672 ADAM10 83.04% 97.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.64% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 81.31% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.09% 91.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.85% 85.30%

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 sepium

Cross-Links

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PubChem 162928753
LOTUS LTS0116238
wikiData Q105280445