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(3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl) 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 e773e60b-ecf3-4f32-bd6b-d2074aa90f91
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name (3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl) acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H33NO6/c1-12-6-7-19-23(3,4)21(31-13(2)27)18(29)10-24(19,5)25(12)9-15-17(28)8-14-16(20(15)32-25)11-26-22(14)30/h8,12,18-19,21,28-29H,6-7,9-11H2,1-5H3,(H,26,30)
InChI Key JOLITHWHEFIGDT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H33NO6
Molecular Weight 443.50 g/mol
Exact Mass 443.23078777 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 3.08
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3,4'-dihydroxy-1,1,4a,6-tetramethyl-6'-oxospiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl) acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9694 96.94%
Caco-2 - 0.6309 63.09%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6772 67.72%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8680 86.80%
OATP1B3 inhibitior + 0.9013 90.13%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7351 73.51%
P-glycoprotein inhibitior - 0.4867 48.67%
P-glycoprotein substrate + 0.6310 63.10%
CYP3A4 substrate + 0.6841 68.41%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8242 82.42%
CYP3A4 inhibition - 0.6712 67.12%
CYP2C9 inhibition - 0.8031 80.31%
CYP2C19 inhibition - 0.7595 75.95%
CYP2D6 inhibition - 0.9193 91.93%
CYP1A2 inhibition - 0.7463 74.63%
CYP2C8 inhibition + 0.5504 55.04%
CYP inhibitory promiscuity - 0.8072 80.72%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5009 50.09%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.9237 92.37%
Skin irritation - 0.7660 76.60%
Skin corrosion - 0.9377 93.77%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4813 48.13%
Micronuclear + 0.5800 58.00%
Hepatotoxicity - 0.5955 59.55%
skin sensitisation - 0.8598 85.98%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5922 59.22%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding + 0.7568 75.68%
Androgen receptor binding + 0.6875 68.75%
Thyroid receptor binding + 0.6196 61.96%
Glucocorticoid receptor binding + 0.8725 87.25%
Aromatase binding + 0.7834 78.34%
PPAR gamma + 0.7375 73.75%
Honey bee toxicity - 0.6952 69.52%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5050 50.50%
Fish aquatic toxicity + 0.9629 96.29%

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 99.67% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.44% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 96.95% 95.64%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.63% 94.45%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.73% 92.94%
CHEMBL1951 P21397 Monoamine oxidase A 94.21% 91.49%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 91.24% 91.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.00% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.95% 95.89%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.53% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.31% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 88.28% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.72% 97.09%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 87.44% 88.84%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.06% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.80% 100.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.72% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.19% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.79% 93.03%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 84.46% 92.88%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 83.28% 80.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 82.53% 93.40%
CHEMBL3922 P50579 Methionine aminopeptidase 2 82.45% 97.28%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.04% 96.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.91% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.34% 85.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 156602953
LOTUS LTS0196357
wikiData Q104169730