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2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-[3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

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 8bd2f438-8c8c-4b2d-9dd7-15ee2e18a49a
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
IUPAC Name 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-[3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H76O21/c1-18(61-42-36(56)34(54)31(51)28(66-42)17-60-41-35(55)32(52)29(49)26(15-47)64-41)23-8-9-24-22-7-6-20-14-21(10-12-45(20,3)25(22)11-13-46(23,24)4)63-44-38(58)40(59-5)39(19(2)62-44)67-43-37(57)33(53)30(50)27(16-48)65-43/h6,18-19,21-44,47-58H,7-17H2,1-5H3
InChI Key AJSVTHKJJBGTMD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H76O21
Molecular Weight 965.10 g/mol
Exact Mass 964.48790943 g/mol
Topological Polar Surface Area (TPSA) 326.00 Ų
XlogP -1.50
Atomic LogP (AlogP) -2.71
H-Bond Acceptor 21
H-Bond Donor 12
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[1-[3-[3-hydroxy-4-methoxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6453 64.53%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7322 73.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8861 88.61%
OATP1B3 inhibitior + 0.8511 85.11%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6505 65.05%
P-glycoprotein inhibitior + 0.7357 73.57%
P-glycoprotein substrate + 0.6436 64.36%
CYP3A4 substrate + 0.7395 73.95%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8331 83.31%
CYP3A4 inhibition - 0.9717 97.17%
CYP2C9 inhibition - 0.9201 92.01%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9441 94.41%
CYP1A2 inhibition - 0.8973 89.73%
CYP2C8 inhibition + 0.6785 67.85%
CYP inhibitory promiscuity - 0.9196 91.96%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6101 61.01%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9097 90.97%
Skin irritation - 0.6258 62.58%
Skin corrosion - 0.9473 94.73%
Ames mutagenesis - 0.9100 91.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8101 81.01%
Micronuclear - 0.8500 85.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.9171 91.71%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.8695 86.95%
Acute Oral Toxicity (c) III 0.3978 39.78%
Estrogen receptor binding + 0.8551 85.51%
Androgen receptor binding + 0.7184 71.84%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6659 66.59%
Aromatase binding + 0.6831 68.31%
PPAR gamma + 0.7748 77.48%
Honey bee toxicity - 0.6436 64.36%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8767 87.67%

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 98.94% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.94% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 97.35% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.00% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.33% 95.89%
CHEMBL2581 P07339 Cathepsin D 92.38% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 91.61% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.20% 97.09%
CHEMBL1871 P10275 Androgen Receptor 89.56% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.41% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.29% 86.33%
CHEMBL1937 Q92769 Histone deacetylase 2 87.90% 94.75%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.67% 89.00%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 85.99% 89.05%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.79% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.77% 94.45%
CHEMBL4581 P52732 Kinesin-like protein 1 81.21% 93.18%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 81.16% 93.04%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.40% 93.56%

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.
Periploca sepium

Cross-Links

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PubChem 75601697
LOTUS LTS0082512
wikiData Q104913380