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1-[14,15,16-Trihydroxy-3-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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 ccccc3a8-04d1-4f61-a728-8616cc31ea0d
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[14,15,16-trihydroxy-3-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H80O17/c1-22(49)39-41(52)45(53)48(54)30-12-11-27-17-28(13-15-46(27,6)29(30)14-16-47(39,48)7)62-36-20-33(56-9)43(25(4)60-36)64-35-18-31(50)42(24(3)59-35)63-38-21-34(57-10)44(26(5)61-38)65-37-19-32(55-8)40(51)23(2)58-37/h23-45,50-54H,11-21H2,1-10H3
InChI Key QYFYMPLPVFIHAB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H80O17
Molecular Weight 929.10 g/mol
Exact Mass 928.53955108 g/mol
Topological Polar Surface Area (TPSA) 220.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.14
H-Bond Acceptor 17
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[14,15,16-Trihydroxy-3-[5-[4-hydroxy-5-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[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 + 0.7123 71.23%
Caco-2 - 0.8766 87.66%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.6308 63.08%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8589 85.89%
OATP1B3 inhibitior + 0.8516 85.16%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8071 80.71%
BSEP inhibitior + 0.7883 78.83%
P-glycoprotein inhibitior + 0.7438 74.38%
P-glycoprotein substrate + 0.6380 63.80%
CYP3A4 substrate + 0.7380 73.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8682 86.82%
CYP3A4 inhibition - 0.9220 92.20%
CYP2C9 inhibition - 0.9277 92.77%
CYP2C19 inhibition - 0.9225 92.25%
CYP2D6 inhibition - 0.9552 95.52%
CYP1A2 inhibition - 0.8341 83.41%
CYP2C8 inhibition - 0.6842 68.42%
CYP inhibitory promiscuity - 0.9857 98.57%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6479 64.79%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.5381 53.81%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.5654 56.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7431 74.31%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.6380 63.80%
skin sensitisation - 0.9001 90.01%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8256 82.56%
Acute Oral Toxicity (c) II 0.3262 32.62%
Estrogen receptor binding + 0.8350 83.50%
Androgen receptor binding + 0.7823 78.23%
Thyroid receptor binding + 0.5145 51.45%
Glucocorticoid receptor binding + 0.7299 72.99%
Aromatase binding + 0.6952 69.52%
PPAR gamma + 0.7987 79.87%
Honey bee toxicity - 0.6554 65.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5245 52.45%
Fish aquatic toxicity + 0.8177 81.77%

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 98.49% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.02% 91.11%
CHEMBL1914 P06276 Butyrylcholinesterase 93.77% 95.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.78% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.45% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.01% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.91% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.54% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.91% 94.45%
CHEMBL4208 P20618 Proteasome component C5 84.45% 90.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.64% 94.33%
CHEMBL340 P08684 Cytochrome P450 3A4 83.44% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.44% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 83.19% 92.50%
CHEMBL5028 O14672 ADAM10 82.90% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.90% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.54% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.53% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.08% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.98% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.96% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%

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.
Croton ruizianus

Cross-Links

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PubChem 85144137
LOTUS LTS0273011
wikiData Q105230097