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10-[6-Carboxy-5-hydroxy-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic 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 ef63d458-f206-4ff9-b0da-d977a34993ce
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[6-carboxy-5-hydroxy-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C51H78O22/c1-45(2,66)19-30(54)69-29-18-50(8)22(23-17-47(5,43(62)63)15-16-51(23,29)44(64)65)9-10-27-48(6)13-12-28(46(3,4)26(48)11-14-49(27,50)7)70-42-38(73-41-34(58)32(56)25(53)21-68-41)36(35(59)37(72-42)39(60)61)71-40-33(57)31(55)24(52)20-67-40/h9,23-29,31-38,40-42,52-53,55-59,66H,10-21H2,1-8H3,(H,60,61)(H,62,63)(H,64,65)
InChI Key MALXJSVNVGMWHI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C51H78O22
Molecular Weight 1043.10 g/mol
Exact Mass 1042.49847411 g/mol
Topological Polar Surface Area (TPSA) 355.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.82
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[6-Carboxy-5-hydroxy-3,4-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxy-5-(3-hydroxy-3-methylbutanoyl)oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7979 79.79%
Caco-2 - 0.8739 87.39%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.8771 87.71%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7563 75.63%
OATP1B3 inhibitior - 0.3399 33.99%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5526 55.26%
BSEP inhibitior + 0.9023 90.23%
P-glycoprotein inhibitior + 0.7511 75.11%
P-glycoprotein substrate + 0.5470 54.70%
CYP3A4 substrate + 0.7391 73.91%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8927 89.27%
CYP3A4 inhibition - 0.8893 88.93%
CYP2C9 inhibition - 0.8700 87.00%
CYP2C19 inhibition - 0.9168 91.68%
CYP2D6 inhibition - 0.9491 94.91%
CYP1A2 inhibition - 0.9103 91.03%
CYP2C8 inhibition + 0.7766 77.66%
CYP inhibitory promiscuity - 0.9729 97.29%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6031 60.31%
Eye corrosion - 0.9897 98.97%
Eye irritation - 0.9011 90.11%
Skin irritation - 0.5756 57.56%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6664 66.64%
Micronuclear - 0.7700 77.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8946 89.46%
Acute Oral Toxicity (c) III 0.7259 72.59%
Estrogen receptor binding + 0.7704 77.04%
Androgen receptor binding + 0.7416 74.16%
Thyroid receptor binding - 0.5143 51.43%
Glucocorticoid receptor binding + 0.7558 75.58%
Aromatase binding + 0.6063 60.63%
PPAR gamma + 0.8057 80.57%
Honey bee toxicity - 0.6559 65.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9769 97.69%

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 97.30% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.19% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.74% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.04% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.82% 96.77%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.98% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.05% 89.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.88% 97.14%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.79% 94.33%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.40% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.20% 94.45%
CHEMBL5028 O14672 ADAM10 84.12% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 84.07% 92.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.92% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.18% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.14% 100.00%
CHEMBL3714130 P46095 G-protein coupled receptor 6 80.79% 97.36%
CHEMBL226 P30542 Adenosine A1 receptor 80.42% 95.93%
CHEMBL2581 P07339 Cathepsin D 80.19% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.08% 91.07%

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 85287257
LOTUS LTS0061373
wikiData Q105160418