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(4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl) 2-hydroxydecanoate

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 7b0cc1cb-9c04-4d22-9f2f-33c8f670a1ca
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl) 2-hydroxydecanoate
SMILES (Canonical) CCCCCCCCC(C(=O)OC1C(CC(C2C13C(C(OC3=O)O)C(=CC2)C=O)(C)C)O)O
SMILES (Isomeric) CCCCCCCCC(C(=O)OC1C(CC(C2C13C(C(OC3=O)O)C(=CC2)C=O)(C)C)O)O
InChI InChI=1S/C25H38O8/c1-4-5-6-7-8-9-10-16(27)21(29)32-20-17(28)13-24(2,3)18-12-11-15(14-26)19-22(30)33-23(31)25(18,19)20/h11,14,16-20,22,27-28,30H,4-10,12-13H2,1-3H3
InChI Key JFWFXOAWDVOLHC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H38O8
Molecular Weight 466.60 g/mol
Exact Mass 466.25666817 g/mol
Topological Polar Surface Area (TPSA) 130.00 Ų
XlogP 3.50
Atomic LogP (AlogP) 2.42
H-Bond Acceptor 8
H-Bond Donor 3
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4-formyl-3,9-dihydroxy-7,7-dimethyl-1-oxo-3a,6,6a,8,9,10-hexahydro-3H-benzo[d][2]benzofuran-10-yl) 2-hydroxydecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.6946 69.46%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.7636 76.36%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8444 84.44%
OATP1B3 inhibitior + 0.8475 84.75%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior - 0.4937 49.37%
P-glycoprotein inhibitior - 0.4304 43.04%
P-glycoprotein substrate + 0.5401 54.01%
CYP3A4 substrate + 0.6898 68.98%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8814 88.14%
CYP3A4 inhibition + 0.7893 78.93%
CYP2C9 inhibition - 0.6315 63.15%
CYP2C19 inhibition - 0.6627 66.27%
CYP2D6 inhibition - 0.9255 92.55%
CYP1A2 inhibition - 0.7956 79.56%
CYP2C8 inhibition + 0.5849 58.49%
CYP inhibitory promiscuity - 0.7323 73.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.5429 54.29%
Eye corrosion - 0.9928 99.28%
Eye irritation - 0.9296 92.96%
Skin irritation + 0.6446 64.46%
Skin corrosion - 0.9287 92.87%
Ames mutagenesis - 0.6915 69.15%
Human Ether-a-go-go-Related Gene inhibition + 0.6450 64.50%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6091 60.91%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.7250 72.50%
Acute Oral Toxicity (c) I 0.4883 48.83%
Estrogen receptor binding + 0.6968 69.68%
Androgen receptor binding + 0.6566 65.66%
Thyroid receptor binding - 0.6458 64.58%
Glucocorticoid receptor binding + 0.6737 67.37%
Aromatase binding - 0.5249 52.49%
PPAR gamma + 0.6292 62.92%
Honey bee toxicity - 0.8408 84.08%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5806 58.06%
Fish aquatic toxicity + 0.9963 99.63%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.81% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.03% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.67% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 92.13% 97.79%
CHEMBL3401 O75469 Pregnane X receptor 92.11% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.91% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.84% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.12% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.97% 99.17%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.61% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.47% 95.56%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.41% 85.94%
CHEMBL340 P08684 Cytochrome P450 3A4 87.28% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 87.21% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 86.60% 98.03%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 86.37% 92.86%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.29% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.90% 97.09%
CHEMBL5255 O00206 Toll-like receptor 4 84.36% 92.50%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.67% 97.29%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.84% 96.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.53% 91.24%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.24% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.34% 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 78168447
LOTUS LTS0258992
wikiData Q104169486