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Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (1'R,2'R,4'aS,6'R,8'aS)-

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 d5d2910a-9092-477a-bb85-400b72e15e62
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C23H31NO4/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/h9,12,17-18,25-26H,5-8,10-11H2,1-4H3,(H,24,27)
InChI Key ZSVLMDBFFSSVAK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H31NO4
Molecular Weight 385.50 g/mol
Exact Mass 385.22530847 g/mol
Topological Polar Surface Area (TPSA) 78.80 Ų
XlogP 3.70
Atomic LogP (AlogP) 3.54
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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163391-76-2
3,4'-dihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one
CID 45934402
Compound NP-020819
DTXSID70672955
AKOS040737949
J-010041
4,6'-Dihydroxy-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7,7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6(3H)-one
Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (1'R,2'R,4'aS,6'R,8'aS)-

2D Structure

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2D Structure of Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-6(3H)-one, 3',4',4'a,5',6',7,7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-, (1'R,2'R,4'aS,6'R,8'aS)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9929 99.29%
Caco-2 + 0.6038 60.38%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.7093 70.93%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8731 87.31%
OATP1B3 inhibitior + 0.9298 92.98%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.6194 61.94%
P-glycoprotein inhibitior - 0.6235 62.35%
P-glycoprotein substrate - 0.5516 55.16%
CYP3A4 substrate + 0.6548 65.48%
CYP2C9 substrate - 0.5876 58.76%
CYP2D6 substrate - 0.8057 80.57%
CYP3A4 inhibition - 0.8100 81.00%
CYP2C9 inhibition - 0.7942 79.42%
CYP2C19 inhibition - 0.7497 74.97%
CYP2D6 inhibition - 0.8775 87.75%
CYP1A2 inhibition - 0.7439 74.39%
CYP2C8 inhibition + 0.4548 45.48%
CYP inhibitory promiscuity - 0.8231 82.31%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5475 54.75%
Eye corrosion - 0.9920 99.20%
Eye irritation - 0.9076 90.76%
Skin irritation - 0.7847 78.47%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4912 49.12%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.5875 58.75%
skin sensitisation - 0.8322 83.22%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.7209 72.09%
Acute Oral Toxicity (c) III 0.6102 61.02%
Estrogen receptor binding + 0.8147 81.47%
Androgen receptor binding + 0.6892 68.92%
Thyroid receptor binding + 0.6700 67.00%
Glucocorticoid receptor binding + 0.8794 87.94%
Aromatase binding + 0.7500 75.00%
PPAR gamma + 0.7655 76.55%
Honey bee toxicity - 0.8011 80.11%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9220 92.20%

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 99.02% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 95.76% 88.84%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 95.07% 95.64%
CHEMBL241 Q14432 Phosphodiesterase 3A 93.07% 92.94%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.55% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.47% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.01% 89.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 89.87% 92.88%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.84% 91.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.69% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 89.52% 91.49%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.07% 93.40%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.19% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.74% 95.89%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 87.65% 85.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.17% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.28% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.26% 94.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.87% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.11% 96.77%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.61% 86.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 80.29% 95.53%

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 45934402
LOTUS LTS0098225
wikiData Q82594269