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[2-hydroxy-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxybutanoate

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 e9c32647-29dd-4ff0-a98b-fbf18d0e857b
Taxonomy Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
IUPAC Name [2-hydroxy-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxybutanoate
SMILES (Canonical) CC(CC(=O)OCC1=CC(=O)C2(C(C1O)O2)CC3C(=C)CCC4C3(CCC(C4(C)C)O)C)O
SMILES (Isomeric) CC(CC(=O)OCC1=CC(=O)C2(C(C1O)O2)CC3C(=C)CCC4C3(CCC(C4(C)C)O)C)O
InChI InChI=1S/C26H38O7/c1-14-6-7-18-24(3,4)19(28)8-9-25(18,5)17(14)12-26-20(29)11-16(22(31)23(26)33-26)13-32-21(30)10-15(2)27/h11,15,17-19,22-23,27-28,31H,1,6-10,12-13H2,2-5H3
InChI Key NGHPKQFMKLMMHD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H38O7
Molecular Weight 462.60 g/mol
Exact Mass 462.26175355 g/mol
Topological Polar Surface Area (TPSA) 117.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.47
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-hydroxy-6-[(6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxybutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9685 96.85%
Caco-2 - 0.7151 71.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7891 78.91%
OATP2B1 inhibitior - 0.7139 71.39%
OATP1B1 inhibitior + 0.8427 84.27%
OATP1B3 inhibitior + 0.9225 92.25%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6183 61.83%
BSEP inhibitior + 0.5571 55.71%
P-glycoprotein inhibitior - 0.5986 59.86%
P-glycoprotein substrate - 0.6180 61.80%
CYP3A4 substrate + 0.7167 71.67%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.5526 55.26%
CYP2C9 inhibition + 0.5181 51.81%
CYP2C19 inhibition - 0.7347 73.47%
CYP2D6 inhibition - 0.9376 93.76%
CYP1A2 inhibition - 0.7142 71.42%
CYP2C8 inhibition + 0.5510 55.10%
CYP inhibitory promiscuity - 0.9213 92.13%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6789 67.89%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9327 93.27%
Skin irritation - 0.5646 56.46%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6610 66.10%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.7115 71.15%
skin sensitisation - 0.8167 81.67%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.6806 68.06%
Acute Oral Toxicity (c) III 0.5082 50.82%
Estrogen receptor binding + 0.6738 67.38%
Androgen receptor binding + 0.7502 75.02%
Thyroid receptor binding - 0.5352 53.52%
Glucocorticoid receptor binding + 0.8113 81.13%
Aromatase binding + 0.7096 70.96%
PPAR gamma - 0.5447 54.47%
Honey bee toxicity - 0.7203 72.03%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9960 99.60%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.46% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.38% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.01% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.25% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.39% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.75% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.44% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 87.40% 82.50%
CHEMBL221 P23219 Cyclooxygenase-1 86.67% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.37% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.70% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.67% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 83.27% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.57% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.09% 99.17%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.08% 96.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.97% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.89% 94.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.34% 96.61%

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 139587087
LOTUS LTS0242121
wikiData Q77521229