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4'-hydroxy-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2,6'-dione

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 0fa6375c-b8a0-42d4-a8e3-c1588111a8c8
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindoles
IUPAC Name 4'-hydroxy-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2,6'-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H29NO4/c1-12-5-6-17-21(2,3)18(26)7-8-22(17,4)23(12)10-14-16(25)9-13-15(19(14)28-23)11-24-20(13)27/h9,12,17,25H,5-8,10-11H2,1-4H3,(H,24,27)
InChI Key KJEQWSSBBRHMKM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H29NO4
Molecular Weight 383.50 g/mol
Exact Mass 383.20965841 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 3.40
Atomic LogP (AlogP) 3.75
H-Bond Acceptor 4
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4'-hydroxy-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydronaphthalene-5,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2,6'-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9839 98.39%
Caco-2 + 0.5372 53.72%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.8096 80.96%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8746 87.46%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.6069 60.69%
P-glycoprotein inhibitior - 0.5150 51.50%
P-glycoprotein substrate - 0.5913 59.13%
CYP3A4 substrate + 0.6416 64.16%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.8515 85.15%
CYP2C9 inhibition - 0.7938 79.38%
CYP2C19 inhibition - 0.7575 75.75%
CYP2D6 inhibition - 0.9148 91.48%
CYP1A2 inhibition - 0.7645 76.45%
CYP2C8 inhibition + 0.6086 60.86%
CYP inhibitory promiscuity - 0.8499 84.99%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.5620 56.20%
Eye corrosion - 0.9916 99.16%
Eye irritation - 0.8829 88.29%
Skin irritation - 0.7951 79.51%
Skin corrosion - 0.9317 93.17%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6527 65.27%
Micronuclear + 0.5400 54.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8534 85.34%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6705 67.05%
Acute Oral Toxicity (c) III 0.6322 63.22%
Estrogen receptor binding + 0.7195 71.95%
Androgen receptor binding + 0.6819 68.19%
Thyroid receptor binding + 0.6863 68.63%
Glucocorticoid receptor binding + 0.8300 83.00%
Aromatase binding + 0.6984 69.84%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.7998 79.98%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.9592 95.92%

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 99.10% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.13% 98.95%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.97% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.55% 92.94%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 94.45% 88.84%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.82% 93.40%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.75% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.63% 94.00%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 89.84% 95.72%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.92% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 88.50% 91.49%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 88.47% 92.88%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.42% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.06% 97.09%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.61% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.81% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.73% 91.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.69% 100.00%
CHEMBL1937 Q92769 Histone deacetylase 2 84.91% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.61% 99.23%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 84.08% 95.53%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.01% 81.14%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.18% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.74% 96.00%
CHEMBL2147 P11309 Serine/threonine-protein kinase PIM1 80.96% 97.95%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.88% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.59% 95.89%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 80.57% 85.30%

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 163044172
LOTUS LTS0178333
wikiData Q104170327