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6-[[9-Acetyloxy-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 314168a8-f55d-428c-892d-b9b94874baf9
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[9-acetyloxy-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C54H84O24/c1-10-22(2)45(70)78-42-43(71-23(3)59)54(21-58)25(17-49(42,4)5)24-11-12-29-50(6)15-14-30(51(7,20-57)28(50)13-16-52(29,8)53(24,9)40(66)41(54)67)74-48-39(77-47-35(64)33(62)31(60)26(18-55)72-47)37(36(65)38(76-48)44(68)69)75-46-34(63)32(61)27(19-56)73-46/h10-11,25-43,46-48,55-58,60-67H,12-21H2,1-9H3,(H,68,69)
InChI Key HRCMJHBUDCRPJF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C54H84O24
Molecular Weight 1117.20 g/mol
Exact Mass 1116.53525354 g/mol
Topological Polar Surface Area (TPSA) 388.00 Ų
XlogP 0.90
Atomic LogP (AlogP) -1.71
H-Bond Acceptor 23
H-Bond Donor 13
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[9-Acetyloxy-7,8-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-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 + 0.8106 81.06%
Caco-2 - 0.8696 86.96%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.8938 89.38%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8047 80.47%
OATP1B3 inhibitior - 0.2400 24.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5250 52.50%
BSEP inhibitior + 0.9364 93.64%
P-glycoprotein inhibitior + 0.7469 74.69%
P-glycoprotein substrate + 0.5169 51.69%
CYP3A4 substrate + 0.7378 73.78%
CYP2C9 substrate - 0.7978 79.78%
CYP2D6 substrate - 0.8976 89.76%
CYP3A4 inhibition - 0.8885 88.85%
CYP2C9 inhibition - 0.8346 83.46%
CYP2C19 inhibition - 0.9134 91.34%
CYP2D6 inhibition - 0.9416 94.16%
CYP1A2 inhibition - 0.8884 88.84%
CYP2C8 inhibition + 0.7583 75.83%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4933 49.33%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.8989 89.89%
Skin irritation - 0.5513 55.13%
Skin corrosion - 0.9369 93.69%
Ames mutagenesis - 0.7678 76.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7215 72.15%
Micronuclear - 0.8000 80.00%
Hepatotoxicity - 0.6782 67.82%
skin sensitisation - 0.9110 91.10%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity + 0.6472 64.72%
Acute Oral Toxicity (c) III 0.7300 73.00%
Estrogen receptor binding + 0.7486 74.86%
Androgen receptor binding + 0.7631 76.31%
Thyroid receptor binding + 0.6091 60.91%
Glucocorticoid receptor binding + 0.7959 79.59%
Aromatase binding + 0.6333 63.33%
PPAR gamma + 0.8174 81.74%
Honey bee toxicity - 0.6940 69.40%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9795 97.95%

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 98.42% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.02% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.52% 95.56%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 90.58% 81.11%
CHEMBL221 P23219 Cyclooxygenase-1 89.79% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.94% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.90% 91.07%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 88.63% 94.33%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 87.26% 91.65%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.82% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.15% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.10% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.27% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.07% 95.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.56% 95.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.20% 91.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.53% 100.00%
CHEMBL2581 P07339 Cathepsin D 81.12% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.53% 97.09%
CHEMBL5028 O14672 ADAM10 80.18% 97.50%

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.
Aesculus pavia

Cross-Links

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PubChem 75227475
LOTUS LTS0146736
wikiData Q105032569