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[1-[3-[2-(1-Hydroxy-5,7,7-trimethyl-2-oxospiro[3,6-dioxabicyclo[3.2.1]octane-4,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate

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 12f868be-a39f-4b21-8ffb-417894735393
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name [1-[3-[2-(1-hydroxy-5,7,7-trimethyl-2-oxospiro[3,6-dioxabicyclo[3.2.1]octane-4,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C32H46O9/c1-19-8-10-23(28(3,4)25(19)24(39-20(2)33)16-22-13-15-37-26(22)34)11-9-21-12-14-32(38-17-21)30(7)18-31(36,27(35)40-32)29(5,6)41-30/h16,21,23-25,36H,1,8-15,17-18H2,2-7H3
InChI Key LWNVDKNYCMAGGB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C32H46O9
Molecular Weight 574.70 g/mol
Exact Mass 574.31418304 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 9
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [1-[3-[2-(1-Hydroxy-5,7,7-trimethyl-2-oxospiro[3,6-dioxabicyclo[3.2.1]octane-4,6'-oxane]-3'-yl)ethyl]-2,2-dimethyl-6-methylidenecyclohexyl]-2-(2-oxooxolan-3-ylidene)ethyl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9344 93.44%
Caco-2 - 0.7666 76.66%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.7941 79.41%
OATP2B1 inhibitior - 0.5737 57.37%
OATP1B1 inhibitior + 0.8470 84.70%
OATP1B3 inhibitior + 0.8570 85.70%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5250 52.50%
BSEP inhibitior + 0.8110 81.10%
P-glycoprotein inhibitior + 0.7672 76.72%
P-glycoprotein substrate + 0.5514 55.14%
CYP3A4 substrate + 0.7149 71.49%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8918 89.18%
CYP3A4 inhibition - 0.7114 71.14%
CYP2C9 inhibition - 0.7770 77.70%
CYP2C19 inhibition - 0.8689 86.89%
CYP2D6 inhibition - 0.9413 94.13%
CYP1A2 inhibition - 0.8844 88.44%
CYP2C8 inhibition + 0.7090 70.90%
CYP inhibitory promiscuity - 0.9682 96.82%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5784 57.84%
Eye corrosion - 0.9876 98.76%
Eye irritation - 0.9213 92.13%
Skin irritation - 0.5429 54.29%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5147 51.47%
Micronuclear - 0.7800 78.00%
Hepatotoxicity + 0.6504 65.04%
skin sensitisation - 0.8275 82.75%
Respiratory toxicity + 0.5667 56.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity + 0.5758 57.58%
Acute Oral Toxicity (c) I 0.4828 48.28%
Estrogen receptor binding + 0.6672 66.72%
Androgen receptor binding + 0.7367 73.67%
Thyroid receptor binding + 0.5854 58.54%
Glucocorticoid receptor binding + 0.7742 77.42%
Aromatase binding + 0.7345 73.45%
PPAR gamma + 0.6099 60.99%
Honey bee toxicity - 0.7194 71.94%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9882 98.82%

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 99.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.77% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.25% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.11% 94.45%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 89.88% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.82% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.79% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.08% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.40% 97.14%
CHEMBL2039 P27338 Monoamine oxidase B 85.71% 92.51%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 84.94% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 84.41% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.63% 100.00%
CHEMBL299 P17252 Protein kinase C alpha 83.59% 98.03%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.43% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.78% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.76% 90.24%
CHEMBL5028 O14672 ADAM10 80.86% 97.50%

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 162920345
LOTUS LTS0035410
wikiData Q104171397