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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-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-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 15be73b1-cba0-44fd-a25d-dba2baf8570c
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-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-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(=O)C)OC)OC)O)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(=O)C)OC)OC)O)OC)OC)OO2
InChI InChI=1S/C64H104O23/c1-31-55(81-52-26-46(70-12)58(34(4)76-52)83-53-25-45(69-11)56(32(2)75-53)80-38(8)65)44(67)24-50(74-31)82-57-33(3)77-54(27-47(57)71-13)84-59-36(6)85-63(29-49(59)72-14)30-73-48-28-51(78-35(5)60(48)86-87-63)79-37(7)64(68)22-19-43-41-16-15-39-23-40(66)17-20-61(39,9)42(41)18-21-62(43,64)10/h15,31-37,40-60,66-68H,16-30H2,1-14H3
InChI Key MHOWMSCYVZKUFV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C64H104O23
Molecular Weight 1241.50 g/mol
Exact Mass 1240.69683956 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 5.10
Atomic LogP (AlogP) 6.23
H-Bond Acceptor 23
H-Bond Donor 3
Rotatable Bonds 16

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-hydroxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-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 - 0.8643 86.43%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7417 74.17%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8334 83.34%
OATP1B3 inhibitior + 0.9520 95.20%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.7492 74.92%
P-glycoprotein substrate + 0.8301 83.01%
CYP3A4 substrate + 0.7671 76.71%
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 + 0.7685 76.85%
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 - 0.9005 90.05%
Skin irritation - 0.5411 54.11%
Skin corrosion - 0.9353 93.53%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8003 80.03%
Micronuclear - 0.8100 81.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8805 88.05%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7596 75.96%
Acute Oral Toxicity (c) I 0.2927 29.27%
Estrogen receptor binding + 0.8315 83.15%
Androgen receptor binding + 0.7789 77.89%
Thyroid receptor binding + 0.6261 62.61%
Glucocorticoid receptor binding + 0.8099 80.99%
Aromatase binding + 0.6891 68.91%
PPAR gamma + 0.8418 84.18%
Honey bee toxicity - 0.5942 59.42%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5945 59.45%
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 99.36% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.36% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 98.92% 95.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.61% 94.45%
CHEMBL204 P00734 Thrombin 97.71% 96.01%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.59% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.72% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.85% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.99% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.43% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.18% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.95% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 90.79% 95.93%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.59% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.56% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.14% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.88% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.70% 97.09%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.79% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.66% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.19% 91.07%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.12% 93.56%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.05% 94.08%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.01% 92.88%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.34% 97.28%
CHEMBL5028 O14672 ADAM10 84.05% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.80% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.78% 97.33%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.25% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.22% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.14% 95.89%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.26% 91.03%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.21% 85.30%
CHEMBL1871 P10275 Androgen Receptor 80.17% 96.43%

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 74397875
LOTUS LTS0210784
wikiData Q105163918