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2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-6-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)hexanoic acid

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 a6f18424-9375-46be-bf0a-a5c02d2a82df
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name 2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)-6-(2,3,4'-trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)hexanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H70N2O11/c1-26-12-14-38-47(3,4)40(58)16-17-49(38,7)51(26)21-30-36(56)20-29-33(42(30)64-51)25-54(45(29)61)34(46(62)63)11-9-10-18-53-24-32-28(44(53)60)19-35(55)31-22-52(65-41(31)32)27(2)13-15-39-48(5,6)43(59)37(57)23-50(39,52)8/h19-20,26-27,34,37-40,43,55-59H,9-18,21-25H2,1-8H3,(H,62,63)
InChI Key GBUQOBUNFQDAQG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C52H70N2O11
Molecular Weight 899.10 g/mol
Exact Mass 898.49796105 g/mol
Topological Polar Surface Area (TPSA) 198.00 Ų
XlogP 7.30
Atomic LogP (AlogP) 7.12
H-Bond Acceptor 10
H-Bond Donor 6
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7297 72.97%
Caco-2 - 0.8533 85.33%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5799 57.99%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8402 84.02%
OATP1B3 inhibitior + 0.9167 91.67%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9545 95.45%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.6574 65.74%
CYP3A4 substrate + 0.7300 73.00%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8370 83.70%
CYP3A4 inhibition - 0.5223 52.23%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.7121 71.21%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.9479 94.79%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.9317 93.17%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5175 51.75%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.8027 80.27%
Skin corrosion - 0.9381 93.81%
Ames mutagenesis - 0.6637 66.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4272 42.72%
Micronuclear + 0.7200 72.00%
Hepatotoxicity - 0.6632 66.32%
skin sensitisation - 0.8906 89.06%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8485 84.85%
Acute Oral Toxicity (c) III 0.6446 64.46%
Estrogen receptor binding + 0.7954 79.54%
Androgen receptor binding + 0.7664 76.64%
Thyroid receptor binding + 0.5820 58.20%
Glucocorticoid receptor binding + 0.7114 71.14%
Aromatase binding + 0.6395 63.95%
PPAR gamma + 0.7838 78.38%
Honey bee toxicity - 0.7497 74.97%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9752 97.52%

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
CHEMBL2581 P07339 Cathepsin D 98.81% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.40% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.26% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.10% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.97% 90.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.70% 93.40%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.64% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.46% 96.77%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.29% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.28% 86.33%
CHEMBL4302 P08183 P-glycoprotein 1 84.41% 92.98%
CHEMBL340 P08684 Cytochrome P450 3A4 84.12% 91.19%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.11% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.82% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 82.29% 82.69%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.65% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.52% 95.17%
CHEMBL2514 O95665 Neurotensin receptor 2 81.00% 100.00%
CHEMBL1075317 P61964 WD repeat-containing protein 5 80.81% 96.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.36% 100.00%

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 44213065
LOTUS LTS0059504
wikiData Q82003482