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10-[4-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 9d09fa50-208d-47f9-b58d-693ec89c6f18
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)OOC8C(C(C(CO8)O)O)O)O)O)C)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)OOC8C(C(C(CO8)O)O)O)O)O)C)C(=O)O)C
InChI InChI=1S/C46H74O18/c1-41(2)14-15-46(40(56)57)22(16-41)21-8-9-27-43(5)12-11-29(42(3,4)26(43)10-13-44(27,6)45(21,7)17-28(46)50)61-39-34(55)36(31(52)25(18-47)60-39)62-37-33(54)35(24(49)20-58-37)63-64-38-32(53)30(51)23(48)19-59-38/h8,22-39,47-55H,9-20H2,1-7H3,(H,56,57)
InChI Key YNYCMZUNOUODED-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H74O18
Molecular Weight 915.10 g/mol
Exact Mass 914.48751551 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.89
H-Bond Acceptor 17
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4-[3,5-Dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)peroxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-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 + 0.7989 79.89%
Caco-2 - 0.8857 88.57%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8156 81.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7024 70.24%
OATP1B3 inhibitior - 0.4055 40.55%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.7887 78.87%
P-glycoprotein inhibitior + 0.7476 74.76%
P-glycoprotein substrate - 0.5853 58.53%
CYP3A4 substrate + 0.7337 73.37%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8761 87.61%
CYP3A4 inhibition - 0.9005 90.05%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.8785 87.85%
CYP2D6 inhibition - 0.9346 93.46%
CYP1A2 inhibition - 0.8578 85.78%
CYP2C8 inhibition + 0.6965 69.65%
CYP inhibitory promiscuity - 0.9671 96.71%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6073 60.73%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9069 90.69%
Skin irritation - 0.6377 63.77%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6902 69.02%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8819 88.19%
skin sensitisation - 0.8708 87.08%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7500 75.00%
Nephrotoxicity - 0.8335 83.35%
Acute Oral Toxicity (c) III 0.7300 73.00%
Estrogen receptor binding + 0.8149 81.49%
Androgen receptor binding + 0.7307 73.07%
Thyroid receptor binding - 0.5719 57.19%
Glucocorticoid receptor binding + 0.6857 68.57%
Aromatase binding + 0.6418 64.18%
PPAR gamma + 0.7886 78.86%
Honey bee toxicity - 0.7015 70.15%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5655 56.55%
Fish aquatic toxicity + 0.9530 95.30%

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 97.68% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.32% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.35% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.16% 97.09%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 88.06% 89.44%
CHEMBL5028 O14672 ADAM10 87.35% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.15% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.78% 94.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.43% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.93% 95.89%
CHEMBL218 P21554 Cannabinoid CB1 receptor 82.39% 96.61%
CHEMBL2581 P07339 Cathepsin D 82.34% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.33% 96.77%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.53% 89.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.06% 96.21%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.92% 89.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.65% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.07% 97.36%

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.
Gleditsia triacanthos

Cross-Links

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PubChem 162893486
LOTUS LTS0018848
wikiData Q105351163