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[8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 3-acetyloxy-2-methylbutanoate

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 972f0a76-0c2e-4011-8b7e-cc7b9420a18b
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 3-acetyloxy-2-methylbutanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H46O13/c1-14-8-24(41-19(6)34)30(12-38-17(4)32)22(29(14,7)23-9-20-10-25(36)43-28(20)42-23)11-21(35)26(31(30)13-39-31)44-27(37)15(2)16(3)40-18(5)33/h14-16,20-26,28,35-36H,8-13H2,1-7H3
InChI Key RPBYNKFFNMBQPP-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H46O13
Molecular Weight 626.70 g/mol
Exact Mass 626.29384152 g/mol
Topological Polar Surface Area (TPSA) 177.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.63
H-Bond Acceptor 13
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5-(5-hydroxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-2-yl)-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] 3-acetyloxy-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9369 93.69%
Caco-2 - 0.8201 82.01%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.7557 75.57%
OATP2B1 inhibitior - 0.8612 86.12%
OATP1B1 inhibitior + 0.8756 87.56%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.7957 79.57%
P-glycoprotein inhibitior + 0.7533 75.33%
P-glycoprotein substrate + 0.6517 65.17%
CYP3A4 substrate + 0.6896 68.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8620 86.20%
CYP3A4 inhibition - 0.6398 63.98%
CYP2C9 inhibition - 0.8285 82.85%
CYP2C19 inhibition - 0.8429 84.29%
CYP2D6 inhibition - 0.9519 95.19%
CYP1A2 inhibition - 0.9305 93.05%
CYP2C8 inhibition + 0.5404 54.04%
CYP inhibitory promiscuity - 0.9005 90.05%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5037 50.37%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9106 91.06%
Skin irritation - 0.6830 68.30%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition - 0.5699 56.99%
Micronuclear - 0.6300 63.00%
Hepatotoxicity - 0.5593 55.93%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity + 0.7558 75.58%
Acute Oral Toxicity (c) I 0.6883 68.83%
Estrogen receptor binding + 0.7614 76.14%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding - 0.5627 56.27%
Glucocorticoid receptor binding + 0.6689 66.89%
Aromatase binding + 0.7144 71.44%
PPAR gamma + 0.7068 70.68%
Honey bee toxicity - 0.6836 68.36%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity + 0.9734 97.34%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.68% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.90% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.74% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.46% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.89% 97.09%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.80% 89.05%
CHEMBL2581 P07339 Cathepsin D 93.70% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 93.60% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 93.40% 98.75%
CHEMBL2996 Q05655 Protein kinase C delta 90.14% 97.79%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 88.93% 95.71%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.69% 82.69%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.74% 91.24%
CHEMBL299 P17252 Protein kinase C alpha 87.72% 98.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 87.17% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.06% 97.14%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.68% 89.50%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.64% 91.07%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.52% 96.95%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.22% 82.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.12% 96.77%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.17% 97.21%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.34% 97.28%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.22% 94.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.36% 89.00%
CHEMBL268 P43235 Cathepsin K 81.63% 96.85%
CHEMBL5255 O00206 Toll-like receptor 4 80.69% 92.50%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.09% 99.00%

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.
Ajuga chamaepitys

Cross-Links

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PubChem 13966158
LOTUS LTS0144830
wikiData Q105242600