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[5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-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 2f5c877f-920b-4e44-8f3b-f386d3d76418
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-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/C31H44O12/c1-15-10-25(41-20(6)34)30(13-38-18(4)32)23(29(15,7)24-11-21-8-9-37-28(21)42-24)12-22(35)26(31(30)14-39-31)43-27(36)16(2)17(3)40-19(5)33/h8-9,15-17,21-26,28,35H,10-14H2,1-7H3
InChI Key SVYZIDAZJUAUJN-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H44O12
Molecular Weight 608.70 g/mol
Exact Mass 608.28327683 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [5-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-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 + 0.9683 96.83%
Caco-2 - 0.8048 80.48%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7506 75.06%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8463 84.63%
OATP1B3 inhibitior + 0.8813 88.13%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9229 92.29%
P-glycoprotein inhibitior + 0.7837 78.37%
P-glycoprotein substrate + 0.6601 66.01%
CYP3A4 substrate + 0.6987 69.87%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.6129 61.29%
CYP2C9 inhibition - 0.8220 82.20%
CYP2C19 inhibition - 0.8352 83.52%
CYP2D6 inhibition - 0.9529 95.29%
CYP1A2 inhibition - 0.9327 93.27%
CYP2C8 inhibition + 0.6200 62.00%
CYP inhibitory promiscuity - 0.8817 88.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4895 48.95%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.9141 91.41%
Skin irritation - 0.6170 61.70%
Skin corrosion - 0.9393 93.93%
Ames mutagenesis + 0.5763 57.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4754 47.54%
Micronuclear - 0.5900 59.00%
Hepatotoxicity - 0.5843 58.43%
skin sensitisation - 0.8556 85.56%
Respiratory toxicity - 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity + 0.7366 73.66%
Acute Oral Toxicity (c) I 0.7261 72.61%
Estrogen receptor binding + 0.8340 83.40%
Androgen receptor binding + 0.7070 70.70%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7064 70.64%
Aromatase binding + 0.7165 71.65%
PPAR gamma + 0.7347 73.47%
Honey bee toxicity - 0.6799 67.99%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5045 50.45%
Fish aquatic toxicity + 0.9877 98.77%

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 98.06% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.05% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.64% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.12% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 93.51% 91.19%
CHEMBL2581 P07339 Cathepsin D 93.22% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.90% 85.14%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.71% 98.75%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.11% 89.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.59% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.45% 96.47%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 88.36% 82.69%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 87.02% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.57% 86.33%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.15% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.46% 95.71%
CHEMBL2996 Q05655 Protein kinase C delta 84.05% 97.79%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.58% 94.33%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.49% 89.50%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.92% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.18% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.15% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.05% 96.95%

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 14757823
LOTUS LTS0242553
wikiData Q105262551