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[4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate

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 6ea15826-0aa1-493c-8452-c128341184c0
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [4-[[8-(3a,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)-5-acetyloxy-2-hydroxy-7,8-dimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-4a-yl]methoxy]-4-oxobutan-2-yl] 3-acetyloxybutanoate
SMILES (Canonical) CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC1CC(C2(C(C1(C)C3CC4C=COC4O3)CC(CC25CO5)O)COC(=O)CC(C)OC(=O)CC(C)OC(=O)C)OC(=O)C
InChI InChI=1S/C32H46O12/c1-17-9-26(43-21(5)34)32(16-39-27(36)10-19(3)42-28(37)11-18(2)41-20(4)33)24(13-23(35)14-31(32)15-40-31)30(17,6)25-12-22-7-8-38-29(22)44-25/h7-8,17-19,22-26,29,35H,9-16H2,1-6H3
InChI Key LMCIEDDINVKNGF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O12
Molecular Weight 622.70 g/mol
Exact Mass 622.29892690 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 12
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9757 97.57%
Caco-2 - 0.8032 80.32%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7496 74.96%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8300 83.00%
OATP1B3 inhibitior + 0.8960 89.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7915 79.15%
P-glycoprotein inhibitior + 0.7542 75.42%
P-glycoprotein substrate + 0.6324 63.24%
CYP3A4 substrate + 0.7148 71.48%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8590 85.90%
CYP3A4 inhibition - 0.6896 68.96%
CYP2C9 inhibition - 0.7981 79.81%
CYP2C19 inhibition - 0.8145 81.45%
CYP2D6 inhibition - 0.9517 95.17%
CYP1A2 inhibition - 0.9162 91.62%
CYP2C8 inhibition + 0.6470 64.70%
CYP inhibitory promiscuity - 0.8636 86.36%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5117 51.17%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.6377 63.77%
Skin corrosion - 0.9357 93.57%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition + 0.7628 76.28%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.5664 56.64%
skin sensitisation - 0.8504 85.04%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.7060 70.60%
Acute Oral Toxicity (c) I 0.6590 65.90%
Estrogen receptor binding + 0.7846 78.46%
Androgen receptor binding + 0.7082 70.82%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7715 77.15%
Aromatase binding + 0.7423 74.23%
PPAR gamma + 0.6928 69.28%
Honey bee toxicity - 0.6706 67.06%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5445 54.45%
Fish aquatic toxicity + 0.9909 99.09%

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 99.04% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.47% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 95.96% 97.21%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 93.32% 96.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.30% 97.25%
CHEMBL221 P23219 Cyclooxygenase-1 91.22% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.96% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.14% 97.09%
CHEMBL340 P08684 Cytochrome P450 3A4 90.05% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.75% 86.33%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.23% 82.69%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 88.69% 89.05%
CHEMBL2581 P07339 Cathepsin D 88.23% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 87.08% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.81% 97.14%
CHEMBL3922 P50579 Methionine aminopeptidase 2 83.63% 97.28%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.79% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 82.64% 98.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.34% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.00% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.95% 96.47%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.60% 85.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.59% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.42% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.86% 98.75%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.86% 91.07%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.66% 89.50%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.03% 95.71%

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.
Scutellaria pontica

Cross-Links

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PubChem 85286144
LOTUS LTS0036258
wikiData Q105153860