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10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 b4480400-2f31-4bb3-8c02-1e36c9c4f9fc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC)C)C)C)CO)O)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC)C)C)C)CO)O)O)O)O)O
InChI InChI=1S/C43H68O14/c1-21-28(45)30(47)32(49)34(54-21)57-33-31(48)29(46)24(20-44)55-35(33)56-27-12-13-40(5)25(38(27,2)3)11-14-42(7)26(40)10-9-22-23-19-39(4,36(50)51)15-17-43(23,37(52)53-8)18-16-41(22,42)6/h9,21,23-35,44-49H,10-20H2,1-8H3,(H,50,51)
InChI Key OARKDIFOKKKSTO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C43H68O14
Molecular Weight 809.00 g/mol
Exact Mass 808.46090684 g/mol
Topological Polar Surface Area (TPSA) 222.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 3.06
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[4,5-Dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-4a-methoxycarbonyl-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 + 0.7879 78.79%
Caco-2 - 0.8822 88.22%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8732 87.32%
OATP2B1 inhibitior - 0.8819 88.19%
OATP1B1 inhibitior + 0.7065 70.65%
OATP1B3 inhibitior - 0.3464 34.64%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior + 0.5750 57.50%
BSEP inhibitior + 0.5793 57.93%
P-glycoprotein inhibitior + 0.7730 77.30%
P-glycoprotein substrate - 0.7762 77.62%
CYP3A4 substrate + 0.7177 71.77%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8825 88.25%
CYP3A4 inhibition - 0.8521 85.21%
CYP2C9 inhibition - 0.8450 84.50%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9470 94.70%
CYP1A2 inhibition - 0.8595 85.95%
CYP2C8 inhibition + 0.7001 70.01%
CYP inhibitory promiscuity - 0.9458 94.58%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6212 62.12%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9113 91.13%
Skin irritation - 0.6201 62.01%
Skin corrosion - 0.9452 94.52%
Ames mutagenesis - 0.8470 84.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4461 44.61%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.9250 92.50%
skin sensitisation - 0.9022 90.22%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7420 74.20%
Acute Oral Toxicity (c) III 0.7153 71.53%
Estrogen receptor binding + 0.7428 74.28%
Androgen receptor binding + 0.7232 72.32%
Thyroid receptor binding - 0.6376 63.76%
Glucocorticoid receptor binding + 0.6834 68.34%
Aromatase binding + 0.6669 66.69%
PPAR gamma + 0.7532 75.32%
Honey bee toxicity - 0.6553 65.53%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9583 95.83%

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 98.58% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.65% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.98% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.18% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 87.15% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.77% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.48% 94.45%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.03% 96.21%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.03% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.03% 99.17%
CHEMBL5255 O00206 Toll-like receptor 4 84.55% 92.50%
CHEMBL2581 P07339 Cathepsin D 84.39% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 83.76% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.40% 94.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.04% 95.89%
CHEMBL5028 O14672 ADAM10 83.02% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.52% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.24% 95.89%

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.
Taverniera aegyptiaca

Cross-Links

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PubChem 163055145
LOTUS LTS0047519
wikiData Q105188783