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6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-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 3926145b-a28a-4222-bea2-dbf3962cd635
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 6-[[7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H84O22/c1-10-22(2)44(68)71-30-18-48(3,4)17-24-23-11-12-28-50(7)15-14-29(49(5,6)27(50)13-16-51(28,8)52(23,9)41(64)42(65)53(24,30)21-56)72-47-40(75-46-36(62)34(60)32(58)26(20-55)70-46)38(37(63)39(74-47)43(66)67)73-45-35(61)33(59)31(57)25(19-54)69-45/h10-11,24-42,45-47,54-65H,12-21H2,1-9H3,(H,66,67)
InChI Key KOQBLQSTXBJTLT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C53H84O22
Molecular Weight 1073.20 g/mol
Exact Mass 1072.54542430 g/mol
Topological Polar Surface Area (TPSA) 362.00 Ų
XlogP 2.10
Atomic LogP (AlogP) -0.86
H-Bond Acceptor 21
H-Bond Donor 13
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[[7,8-Dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-4,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-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 + 0.7181 71.81%
Caco-2 - 0.8779 87.79%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8914 89.14%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7658 76.58%
OATP1B3 inhibitior - 0.5187 51.87%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior + 0.5974 59.74%
BSEP inhibitior + 0.9209 92.09%
P-glycoprotein inhibitior + 0.7502 75.02%
P-glycoprotein substrate - 0.6097 60.97%
CYP3A4 substrate + 0.7259 72.59%
CYP2C9 substrate - 0.8018 80.18%
CYP2D6 substrate - 0.8966 89.66%
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 + 0.7253 72.53%
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 - 0.9007 90.07%
Skin irritation - 0.6295 62.95%
Skin corrosion - 0.9453 94.53%
Ames mutagenesis - 0.8678 86.78%
Human Ether-a-go-go-Related Gene inhibition + 0.7012 70.12%
Micronuclear - 0.7900 79.00%
Hepatotoxicity - 0.8308 83.08%
skin sensitisation - 0.9028 90.28%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.8054 80.54%
Acute Oral Toxicity (c) III 0.7689 76.89%
Estrogen receptor binding + 0.7868 78.68%
Androgen receptor binding + 0.7626 76.26%
Thyroid receptor binding + 0.5255 52.55%
Glucocorticoid receptor binding + 0.7855 78.55%
Aromatase binding + 0.6194 61.94%
PPAR gamma + 0.8254 82.54%
Honey bee toxicity - 0.6601 66.01%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5200 52.00%
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 98.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.62% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.19% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.81% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.86% 86.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.80% 93.00%
CHEMBL2581 P07339 Cathepsin D 86.73% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 84.74% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.22% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.90% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.49% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.22% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.15% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.95% 99.17%
CHEMBL226 P30542 Adenosine A1 receptor 81.76% 95.93%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.43% 91.07%
CHEMBL5255 O00206 Toll-like receptor 4 80.97% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.59% 94.33%

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.
Barringtonia asiatica

Cross-Links

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PubChem 85303433
LOTUS LTS0049157
wikiData Q105143937