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[2-[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-5-hydroxy-4-methoxy-6-methyloxan-3-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 da254091-5ae1-42bd-bda9-689b8c6df4b7
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name [2-[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-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5C(OC6(CC5OC)COC7CC(OC(C7OO6)C)OC(C)C8(CCC9C8(CCC1C9CC=C2C1(CCC(C2)O)C)C)O)C)C)C)C)OC(=O)C)OC)O
InChI InChI=1S/C65H106O24/c1-31-53(68)59(74-15)60(82-38(8)66)61(80-31)86-56-34(4)78-51(27-46(56)72-13)84-54-32(2)76-50(25-44(54)70-11)83-55-33(3)77-52(26-45(55)71-12)85-57-36(6)87-64(29-48(57)73-14)30-75-47-28-49(79-35(5)58(47)88-89-64)81-37(7)65(69)23-20-43-41-17-16-39-24-40(67)18-21-62(39,9)42(41)19-22-63(43,65)10/h16,31-37,40-61,67-69H,17-30H2,1-15H3
InChI Key JRBMXUSQGKDVNO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C65H106O24
Molecular Weight 1271.50 g/mol
Exact Mass 1270.70740424 g/mol
Topological Polar Surface Area (TPSA) 262.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 5.86
H-Bond Acceptor 24
H-Bond Donor 3
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-[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-5-hydroxy-4-methoxy-6-methyloxan-3-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 - 0.8629 86.29%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7417 74.17%
OATP2B1 inhibitior - 0.8720 87.20%
OATP1B1 inhibitior + 0.8341 83.41%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9702 97.02%
P-glycoprotein inhibitior + 0.7488 74.88%
P-glycoprotein substrate + 0.8232 82.32%
CYP3A4 substrate + 0.7642 76.42%
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 + 0.8000 80.00%
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 - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7891 78.91%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7833 78.33%
Acute Oral Toxicity (c) I 0.2927 29.27%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.7772 77.72%
Thyroid receptor binding + 0.6342 63.42%
Glucocorticoid receptor binding + 0.8021 80.21%
Aromatase binding + 0.6777 67.77%
PPAR gamma + 0.8328 83.28%
Honey bee toxicity - 0.5793 57.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6445 64.45%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.39% 96.09%
CHEMBL204 P00734 Thrombin 98.49% 96.01%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.43% 94.45%
CHEMBL1914 P06276 Butyrylcholinesterase 97.13% 95.00%
CHEMBL226 P30542 Adenosine A1 receptor 96.04% 95.93%
CHEMBL2581 P07339 Cathepsin D 95.94% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 95.30% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.01% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.23% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.90% 91.19%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.21% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.05% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.89% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 90.01% 95.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.22% 93.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.81% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.14% 95.56%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.44% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.01% 97.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.35% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.63% 92.62%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.27% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.17% 100.00%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 84.06% 94.08%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.76% 93.40%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 83.54% 89.05%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.52% 99.23%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.46% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.03% 91.07%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.44% 97.28%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.09% 91.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.74% 96.77%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.66% 97.36%
CHEMBL5028 O14672 ADAM10 81.54% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.91% 97.09%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.80% 93.04%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 80.45% 92.78%
CHEMBL5255 O00206 Toll-like receptor 4 80.07% 92.50%

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 14236748
LOTUS LTS0017869
wikiData Q105133805