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1-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,15-dihydroxy-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 0597063f-00b9-444b-80e1-664a4748a890
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 1-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,15-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
SMILES (Canonical) CC(=O)C1CC(C2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
SMILES (Isomeric) CC(=O)C1CC(C2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)O
InChI InChI=1S/C33H52O14/c1-14(36)19-11-22(37)33(43)18-5-4-15-10-16(6-8-31(15,2)17(18)7-9-32(19,33)3)44-30-28(26(41)24(39)21(13-35)46-30)47-29-27(42)25(40)23(38)20(12-34)45-29/h4,16-30,34-35,37-43H,5-13H2,1-3H3
InChI Key PPESKNYCDXXCJU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H52O14
Molecular Weight 672.80 g/mol
Exact Mass 672.33570633 g/mol
Topological Polar Surface Area (TPSA) 236.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -1.75
H-Bond Acceptor 14
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,15-dihydroxy-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 + 0.7838 78.38%
Caco-2 - 0.8877 88.77%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8076 80.76%
OATP2B1 inhibitior - 0.8649 86.49%
OATP1B1 inhibitior + 0.8477 84.77%
OATP1B3 inhibitior - 0.2313 23.13%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6776 67.76%
BSEP inhibitior - 0.6169 61.69%
P-glycoprotein inhibitior + 0.6213 62.13%
P-glycoprotein substrate - 0.6613 66.13%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8687 86.87%
CYP3A4 inhibition - 0.9495 94.95%
CYP2C9 inhibition - 0.9335 93.35%
CYP2C19 inhibition - 0.9392 93.92%
CYP2D6 inhibition - 0.9467 94.67%
CYP1A2 inhibition - 0.9243 92.43%
CYP2C8 inhibition + 0.6227 62.27%
CYP inhibitory promiscuity - 0.9590 95.90%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6109 61.09%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9335 93.35%
Skin irritation + 0.5259 52.59%
Skin corrosion - 0.9457 94.57%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7721 77.21%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8050 80.50%
skin sensitisation - 0.9254 92.54%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity - 0.6246 62.46%
Acute Oral Toxicity (c) III 0.4565 45.65%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding - 0.5970 59.70%
Glucocorticoid receptor binding + 0.5448 54.48%
Aromatase binding + 0.6501 65.01%
PPAR gamma + 0.6097 60.97%
Honey bee toxicity - 0.7036 70.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9296 92.96%

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 98.81% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.34% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.64% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.12% 97.09%
CHEMBL2581 P07339 Cathepsin D 88.40% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.75% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.67% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.57% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.39% 95.93%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 84.66% 89.05%
CHEMBL5255 O00206 Toll-like receptor 4 84.17% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.99% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.31% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.68% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 82.68% 94.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.33% 94.33%
CHEMBL5028 O14672 ADAM10 82.04% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.36% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 80.89% 91.19%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.38% 97.50%

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.
Vincetoxicum forrestii

Cross-Links

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PubChem 73797152
LOTUS LTS0023004
wikiData Q105212857