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

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 71d3f692-fcb1-4453-b6c6-8d414d565069
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[5-[5-[5-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-11,12,14-trihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(CC=C6C5)C8(CCC(C8(C(C7O)O)C)C(=O)C)O)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4OC)OC5CCC6(C7C(CC=C6C5)C8(CCC(C8(C(C7O)O)C)C(=O)C)O)C)C)C)C)O)OC)O
InChI InChI=1S/C49H80O18/c1-22(50)29-15-17-49(55)30-13-12-27-18-28(14-16-47(27,6)37(30)39(52)45(54)48(29,49)7)64-34-19-31(56-8)41(24(3)60-34)65-35-20-32(57-9)42(25(4)61-35)66-36-21-33(58-10)43(26(5)62-36)67-46-40(53)44(59-11)38(51)23(2)63-46/h12,23-26,28-46,51-55H,13-21H2,1-11H3
InChI Key CPVAGEXDBYOTEJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H80O18
Molecular Weight 957.10 g/mol
Exact Mass 956.53446570 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 2.68
H-Bond Acceptor 18
H-Bond Donor 5
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9099 90.99%
Caco-2 - 0.8725 87.25%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8825 88.25%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9435 94.35%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.7113 71.13%
CYP3A4 substrate + 0.7273 72.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8718 87.18%
CYP3A4 inhibition - 0.9305 93.05%
CYP2C9 inhibition - 0.9159 91.59%
CYP2C19 inhibition - 0.9182 91.82%
CYP2D6 inhibition - 0.9398 93.98%
CYP1A2 inhibition - 0.8776 87.76%
CYP2C8 inhibition + 0.5821 58.21%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5541 55.41%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9074 90.74%
Skin irritation + 0.5458 54.58%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.7154 71.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7725 77.25%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6801 68.01%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.6817 68.17%
Acute Oral Toxicity (c) II 0.3964 39.64%
Estrogen receptor binding + 0.8381 83.81%
Androgen receptor binding + 0.7493 74.93%
Thyroid receptor binding + 0.5553 55.53%
Glucocorticoid receptor binding + 0.7876 78.76%
Aromatase binding + 0.6845 68.45%
PPAR gamma + 0.8269 82.69%
Honey bee toxicity - 0.6547 65.47%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.9441 94.41%

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 98.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.47% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.39% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.74% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.30% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.80% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.11% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.43% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.49% 92.94%
CHEMBL2581 P07339 Cathepsin D 87.06% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 86.67% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.35% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 83.98% 85.14%
CHEMBL5028 O14672 ADAM10 83.40% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.81% 92.50%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.34% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.47% 97.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.03% 91.07%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.95% 94.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.49% 94.33%

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.
Hoya carnosa

Cross-Links

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PubChem 85212345
LOTUS LTS0117153
wikiData Q104967792