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3-O-Acetylbotcineric 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 0f90e387-7876-467f-af2d-628edc24221e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name (2R,3S)-3-acetyloxy-3-[(2S,3S,4S,5R,6S)-3-hydroxy-5-[(E,4S)-4-hydroxydec-2-enoyl]oxy-2,4,6-trimethyloxan-2-yl]-2-methylpropanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H40O9/c1-7-8-9-10-11-18(26)12-13-19(27)32-20-14(2)21(28)24(6,33-16(20)4)22(31-17(5)25)15(3)23(29)30/h12-16,18,20-22,26,28H,7-11H2,1-6H3,(H,29,30)/b13-12+/t14-,15-,16+,18+,20-,21+,22+,24+/m1/s1
InChI Key OEOZRSNZAPXESQ-XLWGWGPTSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C24H40O9
Molecular Weight 472.60 g/mol
Exact Mass 472.26723285 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-O-Acetylbotcineric acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9028 90.28%
Caco-2 - 0.7578 75.78%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Mitochondria 0.8086 80.86%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.8248 82.48%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7776 77.76%
P-glycoprotein inhibitior + 0.5785 57.85%
P-glycoprotein substrate + 0.5929 59.29%
CYP3A4 substrate + 0.6514 65.14%
CYP2C9 substrate - 0.8185 81.85%
CYP2D6 substrate - 0.9072 90.72%
CYP3A4 inhibition + 0.5276 52.76%
CYP2C9 inhibition - 0.9121 91.21%
CYP2C19 inhibition - 0.7168 71.68%
CYP2D6 inhibition - 0.9445 94.45%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.4768 47.68%
CYP inhibitory promiscuity - 0.9650 96.50%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9515 95.15%
Carcinogenicity (trinary) Non-required 0.7193 71.93%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9458 94.58%
Skin irritation - 0.5494 54.94%
Skin corrosion - 0.9345 93.45%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5381 53.81%
Micronuclear - 0.8900 89.00%
Hepatotoxicity + 0.5199 51.99%
skin sensitisation - 0.8615 86.15%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.7856 78.56%
Acute Oral Toxicity (c) III 0.3636 36.36%
Estrogen receptor binding + 0.6377 63.77%
Androgen receptor binding - 0.5138 51.38%
Thyroid receptor binding - 0.6052 60.52%
Glucocorticoid receptor binding + 0.7774 77.74%
Aromatase binding + 0.6322 63.22%
PPAR gamma - 0.5358 53.58%
Honey bee toxicity - 0.8094 80.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5789 57.89%
Fish aquatic toxicity + 0.9643 96.43%

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
CHEMBL2581 P07339 Cathepsin D 98.43% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.43% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.78% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 96.62% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.50% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 96.28% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 95.75% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.45% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 94.23% 97.79%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 92.40% 97.29%
CHEMBL3401 O75469 Pregnane X receptor 91.25% 94.73%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.55% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.07% 86.33%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.73% 96.47%
CHEMBL340 P08684 Cytochrome P450 3A4 87.29% 91.19%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.77% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.42% 97.25%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 84.61% 96.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.42% 92.08%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.37% 96.00%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.27% 92.86%
CHEMBL3045 P05771 Protein kinase C beta 84.02% 97.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.99% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.89% 89.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.62% 96.77%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 83.60% 94.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.86% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.69% 95.50%
CHEMBL5255 O00206 Toll-like receptor 4 82.09% 92.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.98% 95.56%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.92% 92.32%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.88% 82.50%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.80% 96.90%
CHEMBL2514 O95665 Neurotensin receptor 2 80.25% 100.00%

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.
There are no matching plants.

Cross-Links

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PubChem 101437998
LOTUS LTS0244233
wikiData Q77387008