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(1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18S,19R,20S)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,15,16,17,18,19,20-octol

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 5409af85-0c2c-48fe-9bef-77975db52323
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
IUPAC Name (1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18S,19R,20S)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,15,16,17,18,19,20-octol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H54O15/c1-12(11-46-29-25(40)22(37)20(35)17(10-34)47-29)5-8-32(44)13(2)19-16(48-32)9-15-18-14(6-7-30(15,19)3)31(4)26(41)23(38)24(39)28(43)33(31,45)27(42)21(18)36/h13-29,34-45H,1,5-11H2,2-4H3/t13-,14-,15-,16-,17+,18+,19-,20+,21-,22-,23+,24-,25+,26+,27+,28-,29+,30-,31-,32+,33-/m0/s1
InChI Key JCWLMPUVLGHLCN-KQVAZMSNSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H54O15
Molecular Weight 690.80 g/mol
Exact Mass 690.34627101 g/mol
Topological Polar Surface Area (TPSA) 270.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.54
H-Bond Acceptor 15
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,4S,6R,7S,8R,9S,12S,13S,14S,15S,16S,17S,18S,19R,20S)-7,9,13-trimethyl-6-[3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]but-3-enyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,14,15,16,17,18,19,20-octol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6654 66.54%
Caco-2 - 0.8747 87.47%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 0.8644 86.44%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9222 92.22%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior - 0.8465 84.65%
P-glycoprotein inhibitior + 0.6458 64.58%
P-glycoprotein substrate - 0.5437 54.37%
CYP3A4 substrate + 0.7176 71.76%
CYP2C9 substrate - 0.7907 79.07%
CYP2D6 substrate - 0.8441 84.41%
CYP3A4 inhibition - 0.9082 90.82%
CYP2C9 inhibition - 0.9013 90.13%
CYP2C19 inhibition - 0.8950 89.50%
CYP2D6 inhibition - 0.9360 93.60%
CYP1A2 inhibition - 0.8969 89.69%
CYP2C8 inhibition + 0.6303 63.03%
CYP inhibitory promiscuity - 0.9312 93.12%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6013 60.13%
Eye corrosion - 0.9894 98.94%
Eye irritation - 0.9229 92.29%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9412 94.12%
Ames mutagenesis - 0.6508 65.08%
Human Ether-a-go-go-Related Gene inhibition + 0.7498 74.98%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7254 72.54%
skin sensitisation - 0.9084 90.84%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity - 0.7283 72.83%
Acute Oral Toxicity (c) I 0.7360 73.60%
Estrogen receptor binding + 0.6685 66.85%
Androgen receptor binding + 0.6734 67.34%
Thyroid receptor binding - 0.5642 56.42%
Glucocorticoid receptor binding - 0.5000 50.00%
Aromatase binding + 0.6655 66.55%
PPAR gamma + 0.6462 64.62%
Honey bee toxicity - 0.6852 68.52%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.9517 95.17%

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 97.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.27% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.64% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 92.76% 96.61%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.93% 89.05%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.84% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 90.51% 97.79%
CHEMBL221 P23219 Cyclooxygenase-1 90.37% 90.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.60% 96.21%
CHEMBL233 P35372 Mu opioid receptor 88.45% 97.93%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.77% 95.50%
CHEMBL220 P22303 Acetylcholinesterase 86.44% 94.45%
CHEMBL226 P30542 Adenosine A1 receptor 85.13% 95.93%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.61% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.42% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.90% 94.45%
CHEMBL237 P41145 Kappa opioid receptor 83.90% 98.10%
CHEMBL1937 Q92769 Histone deacetylase 2 83.49% 94.75%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.14% 95.89%
CHEMBL1871 P10275 Androgen Receptor 82.83% 96.43%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 81.45% 92.32%
CHEMBL5255 O00206 Toll-like receptor 4 80.95% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.53% 91.24%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 163040333
LOTUS LTS0266351
wikiData Q105125206