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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-hydroxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 41d81030-bcbb-4bda-b028-db8b508554cb
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-hydroxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3C(OC(CC3OC)OC4C(OC(CC4O)OC5CCC6(C7CC(C8(C(CCC8(C7(CC=C6C5)O)O)C(=O)C)C)O)C)C)C)C)O)OC)O
InChI InChI=1S/C48H78O18/c1-22(49)29-13-16-48(55)46(29,7)34(51)21-33-45(6)14-12-28(17-27(45)11-15-47(33,48)54)63-35-18-30(50)40(24(3)59-35)64-36-19-31(56-8)41(25(4)60-36)65-37-20-32(57-9)42(26(5)61-37)66-44-39(53)43(58-10)38(52)23(2)62-44/h11,23-26,28-44,50-55H,12-21H2,1-10H3
InChI Key IYMUDNGCGSOKTA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 240.00 Ų
XlogP 0.60
Atomic LogP (AlogP) 2.17
H-Bond Acceptor 18
H-Bond Donor 6
Rotatable Bonds 12

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-hydroxy-6-methyloxan-2-yl]oxy-8,12,14-trihydroxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[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 - 0.8747 87.47%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7157 71.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8667 86.67%
OATP1B3 inhibitior + 0.8961 89.61%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7571 75.71%
BSEP inhibitior + 0.9636 96.36%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate + 0.7525 75.25%
CYP3A4 substrate + 0.7292 72.92%
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 + 0.5788 57.88%
CYP inhibitory promiscuity - 0.9593 95.93%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5541 55.41%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9073 90.73%
Skin irritation + 0.5458 54.58%
Skin corrosion - 0.9262 92.62%
Ames mutagenesis - 0.6424 64.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8138 81.38%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6250 62.50%
skin sensitisation - 0.8620 86.20%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8158 81.58%
Acute Oral Toxicity (c) II 0.3964 39.64%
Estrogen receptor binding + 0.8534 85.34%
Androgen receptor binding + 0.7503 75.03%
Thyroid receptor binding + 0.5458 54.58%
Glucocorticoid receptor binding + 0.7744 77.44%
Aromatase binding + 0.6992 69.92%
PPAR gamma + 0.8348 83.48%
Honey bee toxicity - 0.6445 64.45%
Biodegradation - 0.8000 80.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.79% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.72% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.08% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.84% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 90.62% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.93% 85.14%
CHEMBL2581 P07339 Cathepsin D 89.08% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.39% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.21% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.17% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.23% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.17% 95.89%
CHEMBL5028 O14672 ADAM10 82.55% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.33% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.51% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.29% 99.23%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.23% 97.25%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.14% 100.00%

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.
Asclepias incarnata

Cross-Links

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PubChem 73109627
LOTUS LTS0177133
wikiData Q105122830