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6-[[8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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 c051c86e-fc35-49b3-8993-bc57463c8139
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C58H92O26/c1-22-32(62)34(64)39(69)48(77-22)81-43-27(60)21-76-51(45(43)83-49-41(71)37(67)42(23(2)78-49)80-47-38(68)33(63)26(59)20-75-47)84-52(74)58-17-16-53(3,4)18-25(58)24-10-11-29-55(7)14-13-31(79-50-40(70)35(65)36(66)44(82-50)46(72)73)54(5,6)28(55)12-15-56(29,8)57(24,9)19-30(58)61/h10,22-23,25-45,47-51,59-71H,11-21H2,1-9H3,(H,72,73)
InChI Key SCNIRBVRSMNEQE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C58H92O26
Molecular Weight 1205.30 g/mol
Exact Mass 1204.58768304 g/mol
Topological Polar Surface Area (TPSA) 410.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -1.81
H-Bond Acceptor 25
H-Bond Donor 14
Rotatable Bonds 11

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[8a-[3-[3,4-Dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8225 82.25%
Caco-2 - 0.8768 87.68%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.8714 87.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior - 0.4354 43.54%
OATP1B3 inhibitior - 0.2615 26.15%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.5276 52.76%
BSEP inhibitior + 0.9673 96.73%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.7362 73.62%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8786 87.86%
CYP3A4 inhibition - 0.9163 91.63%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.9253 92.53%
CYP2D6 inhibition - 0.9443 94.43%
CYP1A2 inhibition - 0.9012 90.12%
CYP2C8 inhibition + 0.7586 75.86%
CYP inhibitory promiscuity - 0.9829 98.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5774 57.74%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.8993 89.93%
Skin irritation - 0.5887 58.87%
Skin corrosion - 0.9396 93.96%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7533 75.33%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.8069 80.69%
skin sensitisation - 0.8686 86.86%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5500 55.00%
Nephrotoxicity - 0.9316 93.16%
Acute Oral Toxicity (c) III 0.6362 63.62%
Estrogen receptor binding + 0.7501 75.01%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.6253 62.53%
Glucocorticoid receptor binding + 0.7956 79.56%
Aromatase binding + 0.6414 64.14%
PPAR gamma + 0.8288 82.88%
Honey bee toxicity - 0.6701 67.01%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5345 53.45%
Fish aquatic toxicity + 0.9756 97.56%

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 96.39% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.00% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.53% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.70% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.54% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.60% 89.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.04% 94.45%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 86.10% 89.44%
CHEMBL5028 O14672 ADAM10 85.92% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 83.18% 91.19%
CHEMBL2179 P04062 Beta-glucocerebrosidase 82.45% 85.31%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.86% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.63% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.41% 90.17%
CHEMBL2581 P07339 Cathepsin D 80.67% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.01% 99.23%

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 163007196
LOTUS LTS0163498
wikiData Q105250289