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2-(Hydroxymethyl)-6-[2-[3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]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 c4a09806-66e6-47ba-b52f-1fc3bec081bc
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-(hydroxymethyl)-6-[2-[3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]oxane-3,4,5-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H66O13/c1-19-14-21-32(36(4,5)54-34-30(48)28(46)27(45)22(15-42)50-34)53-41(52-21)17-38(7)24-9-8-23-35(2,3)25(51-33-29(47)26(44)20(43)16-49-33)10-11-39(23)18-40(24,39)13-12-37(38,6)31(19)41/h19-34,42-48H,8-18H2,1-7H3
InChI Key KNVLQBOEDBKQOU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H66O13
Molecular Weight 767.00 g/mol
Exact Mass 766.45034216 g/mol
Topological Polar Surface Area (TPSA) 197.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 1.97
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(Hydroxymethyl)-6-[2-[3,8,8,17,19-pentamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-22-yl]propan-2-yloxy]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 + 0.5750 57.50%
Caco-2 - 0.8745 87.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6150 61.50%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9371 93.71%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior - 0.8034 80.34%
P-glycoprotein inhibitior + 0.7446 74.46%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7271 72.71%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8205 82.05%
CYP3A4 inhibition - 0.9241 92.41%
CYP2C9 inhibition - 0.8017 80.17%
CYP2C19 inhibition - 0.8330 83.30%
CYP2D6 inhibition - 0.9431 94.31%
CYP1A2 inhibition - 0.8946 89.46%
CYP2C8 inhibition + 0.7253 72.53%
CYP inhibitory promiscuity - 0.9524 95.24%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6376 63.76%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9081 90.81%
Skin irritation - 0.7097 70.97%
Skin corrosion - 0.9446 94.46%
Ames mutagenesis - 0.5924 59.24%
Human Ether-a-go-go-Related Gene inhibition + 0.6861 68.61%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6175 61.75%
skin sensitisation - 0.9091 90.91%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8760 87.60%
Acute Oral Toxicity (c) I 0.6862 68.62%
Estrogen receptor binding + 0.6088 60.88%
Androgen receptor binding + 0.7646 76.46%
Thyroid receptor binding - 0.6015 60.15%
Glucocorticoid receptor binding + 0.5728 57.28%
Aromatase binding + 0.6701 67.01%
PPAR gamma + 0.6996 69.96%
Honey bee toxicity - 0.6549 65.49%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8309 83.09%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.59% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 97.39% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.97% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.23% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 92.15% 92.88%
CHEMBL259 P32245 Melanocortin receptor 4 90.29% 95.38%
CHEMBL226 P30542 Adenosine A1 receptor 90.27% 95.93%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 90.08% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 88.98% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.82% 92.94%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.97% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.93% 97.14%
CHEMBL206 P03372 Estrogen receptor alpha 86.30% 97.64%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.23% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.83% 96.21%
CHEMBL2581 P07339 Cathepsin D 84.71% 98.95%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.62% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.49% 100.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.19% 91.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.47% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.34% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.01% 98.75%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 81.81% 82.50%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 81.34% 97.86%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 80.87% 98.99%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.56% 86.92%

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.
Astragalus orbiculatus

Cross-Links

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PubChem 162978629
LOTUS LTS0115658
wikiData Q105143610