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[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10,11-diacetyloxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

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 0bea07a4-eeeb-4c15-83ae-8caae6a604c8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name [4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10,11-diacetyloxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C)OC(=O)C)OC(=O)C)C)C)(C)CO)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)C)(CCC7C6(CC(C(C7(C)C)OC(=O)C)OC(=O)C)C)C)(C)CO)CO)O)O)O)O)O
InChI InChI=1S/C46H72O16/c1-22-31(51)33(53)35(55)38(57-22)61-36-34(54)32(52)28(20-47)60-39(36)62-40(56)46-16-14-42(6,21-48)18-26(46)25-10-11-30-43(7)19-27(58-23(2)49)37(59-24(3)50)41(4,5)29(43)12-13-45(30,9)44(25,8)15-17-46/h10,22,26-39,47-48,51-55H,11-21H2,1-9H3
InChI Key BQHXPOLYHQNGHO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H72O16
Molecular Weight 881.10 g/mol
Exact Mass 880.48203620 g/mol
Topological Polar Surface Area (TPSA) 248.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.43
H-Bond Acceptor 16
H-Bond Donor 7
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl] 10,11-diacetyloxy-2-(hydroxymethyl)-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7181 71.81%
Caco-2 - 0.8763 87.63%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7974 79.74%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.8766 87.66%
P-glycoprotein inhibitior + 0.7718 77.18%
P-glycoprotein substrate - 0.5818 58.18%
CYP3A4 substrate + 0.7261 72.61%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8774 87.74%
CYP3A4 inhibition - 0.9061 90.61%
CYP2C9 inhibition - 0.8653 86.53%
CYP2C19 inhibition - 0.9130 91.30%
CYP2D6 inhibition - 0.9498 94.98%
CYP1A2 inhibition - 0.8749 87.49%
CYP2C8 inhibition + 0.7142 71.42%
CYP inhibitory promiscuity - 0.9549 95.49%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6115 61.15%
Eye corrosion - 0.9892 98.92%
Eye irritation - 0.9056 90.56%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7110 71.10%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7077 70.77%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7708 77.08%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding - 0.5534 55.34%
Glucocorticoid receptor binding + 0.7642 76.42%
Aromatase binding + 0.6562 65.62%
PPAR gamma + 0.7935 79.35%
Honey bee toxicity - 0.6437 64.37%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9722 97.22%

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 99.28% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.81% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.44% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.39% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.54% 94.45%
CHEMBL2581 P07339 Cathepsin D 89.45% 98.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.33% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.81% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.77% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 86.29% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.26% 95.89%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.38% 96.21%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.46% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.36% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.71% 94.33%
CHEMBL5028 O14672 ADAM10 82.18% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.58% 90.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.21% 95.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.45% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.25% 99.17%

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.
Thalictrum aquilegiifolium

Cross-Links

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PubChem 162900809
LOTUS LTS0195370
wikiData Q104944348