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2-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[5,6-dihydro-3H-cyclopenta[f]benzofuran-2,5'-decalin]-6-yl)-6-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[3,5-dihydrofuro[2,3-f]isoindole-2,5'-decalin]-6-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 ae3a3209-4905-4212-8316-4154ee247a7d
Taxonomy Benzenoids > Indanes > Indanones
IUPAC Name 2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-5,6-dihydro-3H-cyclopenta[f][1]benzofuran]-6'-yl)-6-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-7'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,5-dihydrofuro[2,3-f]isoindole]-6'-yl)hexanoic acid
SMILES (Canonical) CC1CCC2C(C(CCC2(C13CC4=C(O3)C=C5C(=C4O)CC(C5=O)C(CCCCN6CC7=C(C8=C(C=C7C6=O)OC9(C8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C(=O)O)C)O)(C)C
SMILES (Isomeric) CC1CCC2C(C(CCC2(C13CC4=C(O3)C=C5C(=C4O)CC(C5=O)C(CCCCN6CC7=C(C8=C(C=C7C6=O)OC9(C8)C(CCC1C9(CCC(C1(C)C)O)C)C)O)C(=O)O)C)O)(C)C
InChI InChI=1S/C53H71NO10/c1-27-12-14-39-48(3,4)41(55)16-18-50(39,7)52(27)24-34-37(63-52)22-32-31(44(34)58)21-30(43(32)57)29(47(61)62)11-9-10-20-54-26-36-33(46(54)60)23-38-35(45(36)59)25-53(64-38)28(2)13-15-40-49(5,6)42(56)17-19-51(40,53)8/h22-23,27-30,39-42,55-56,58-59H,9-21,24-26H2,1-8H3,(H,61,62)
InChI Key OOIOZWJEERHNQN-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C53H71NO10
Molecular Weight 882.10 g/mol
Exact Mass 881.50779746 g/mol
Topological Polar Surface Area (TPSA) 174.00 Ų
XlogP 9.00
Atomic LogP (AlogP) 8.79
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[5,6-dihydro-3H-cyclopenta[f]benzofuran-2,5'-decalin]-6-yl)-6-(2',4-dihydroxy-1',1',4'a,6'-tetramethyl-7-oxo-spiro[3,5-dihydrofuro[2,3-f]isoindole-2,5'-decalin]-6-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 + 0.9355 93.55%
Caco-2 - 0.8508 85.08%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.5042 50.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8308 83.08%
OATP1B3 inhibitior + 0.9174 91.74%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9657 96.57%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate + 0.6928 69.28%
CYP3A4 substrate + 0.7233 72.33%
CYP2C9 substrate - 0.7923 79.23%
CYP2D6 substrate - 0.8337 83.37%
CYP3A4 inhibition + 0.6521 65.21%
CYP2C9 inhibition - 0.8429 84.29%
CYP2C19 inhibition - 0.6136 61.36%
CYP2D6 inhibition - 0.9232 92.32%
CYP1A2 inhibition - 0.9076 90.76%
CYP2C8 inhibition + 0.6257 62.57%
CYP inhibitory promiscuity - 0.8991 89.91%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5022 50.22%
Eye corrosion - 0.9918 99.18%
Eye irritation - 0.9027 90.27%
Skin irritation - 0.8250 82.50%
Skin corrosion - 0.9401 94.01%
Ames mutagenesis - 0.6937 69.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4334 43.34%
Micronuclear + 0.6700 67.00%
Hepatotoxicity - 0.5483 54.83%
skin sensitisation - 0.8907 89.07%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.8535 85.35%
Acute Oral Toxicity (c) III 0.6272 62.72%
Estrogen receptor binding + 0.8126 81.26%
Androgen receptor binding + 0.7772 77.72%
Thyroid receptor binding + 0.5571 55.71%
Glucocorticoid receptor binding + 0.7099 70.99%
Aromatase binding + 0.6369 63.69%
PPAR gamma + 0.7692 76.92%
Honey bee toxicity - 0.7922 79.22%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.9832 98.32%

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 99.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.53% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.28% 91.11%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 96.39% 90.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.52% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.41% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.49% 93.40%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.37% 97.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.25% 86.33%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 87.34% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.03% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.22% 91.71%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.10% 93.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.04% 93.00%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 84.02% 86.00%
CHEMBL217 P14416 Dopamine D2 receptor 82.94% 95.62%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.78% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 82.38% 98.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.07% 82.38%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.72% 96.37%
CHEMBL236 P41143 Delta opioid receptor 80.48% 99.35%
CHEMBL204 P00734 Thrombin 80.30% 96.01%

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 469820
LOTUS LTS0038654
wikiData Q105195401