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(1R,4R,5R,7R,8R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol

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 434d6d41-0808-444a-9f91-da08300e513e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name (1R,4R,5R,7R,8R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H62O14/c1-19-34(44)28(45-6)14-33(49-19)54-35-20(2)50-31(13-25(35)42)55-36-21(3)51-32(15-29(36)46-7)52-27-12-22-8-9-23-24(39(22,4)16-26(27)43)10-11-41-18-48-40(5)37(41)30(17-47-40)53-38(23)41/h8,19-21,24-37,42-44H,9-18H2,1-7H3/t19-,20+,21+,24-,25-,26+,27+,28+,29-,30+,31-,32-,33-,34-,35+,36+,37+,39-,40+,41-/m0/s1
InChI Key YXLVNOKXFPNDMG-NSLCHJNTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C41H62O14
Molecular Weight 778.90 g/mol
Exact Mass 778.41395665 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 3.23
H-Bond Acceptor 14
H-Bond Donor 3
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4R,5R,7R,8R,16S,19S,22R)-8-[(2S,4S,5R,6R)-5-[(2S,4S,5S,6R)-4-hydroxy-5-[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5,19-dimethyl-15,18,20-trioxahexacyclo[14.5.1.01,14.04,13.05,10.019,22]docosa-10,13-dien-7-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9694 96.94%
Caco-2 - 0.8752 87.52%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7495 74.95%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8493 84.93%
OATP1B3 inhibitior + 0.9677 96.77%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9213 92.13%
P-glycoprotein inhibitior + 0.7447 74.47%
P-glycoprotein substrate + 0.7685 76.85%
CYP3A4 substrate + 0.7217 72.17%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.8158 81.58%
CYP3A4 inhibition - 0.9024 90.24%
CYP2C9 inhibition - 0.9218 92.18%
CYP2C19 inhibition - 0.9400 94.00%
CYP2D6 inhibition - 0.9385 93.85%
CYP1A2 inhibition - 0.8868 88.68%
CYP2C8 inhibition + 0.6144 61.44%
CYP inhibitory promiscuity - 0.9477 94.77%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.4446 44.46%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9211 92.11%
Skin irritation - 0.6114 61.14%
Skin corrosion - 0.9432 94.32%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6767 67.67%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.5375 53.75%
skin sensitisation - 0.8929 89.29%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6340 63.40%
Acute Oral Toxicity (c) I 0.5253 52.53%
Estrogen receptor binding + 0.8165 81.65%
Androgen receptor binding + 0.7330 73.30%
Thyroid receptor binding - 0.5466 54.66%
Glucocorticoid receptor binding + 0.6871 68.71%
Aromatase binding + 0.6807 68.07%
PPAR gamma + 0.7664 76.64%
Honey bee toxicity - 0.5998 59.98%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.7100 71.00%
Fish aquatic toxicity + 0.9033 90.33%

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 98.33% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.14% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.18% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 93.80% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 93.27% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.24% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.01% 92.94%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.50% 97.53%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.04% 94.45%
CHEMBL4072 P07858 Cathepsin B 90.84% 93.67%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.35% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.86% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.16% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.63% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.57% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.55% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.15% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.99% 92.62%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 82.46% 91.03%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.11% 89.50%
CHEMBL1914 P06276 Butyrylcholinesterase 81.76% 95.00%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 80.91% 80.33%

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.
Vincetoxicum sublanceolatum

Cross-Links

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PubChem 162964632
LOTUS LTS0114639
wikiData Q105367769