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[2-Hydroxy-6-[1-hydroxy-3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]-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 08a93235-5aa2-43a9-b0f5-c0a0d0c0c74f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name [2-hydroxy-6-[1-hydroxy-3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]-5-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl]methyl 3-hydroxybutanoate
SMILES (Canonical) CC1CCC=C(C1(C)CCC(=CC(C23C(O2)C(C(=CC3=O)COC(=O)CC(C)O)O)O)C)C
SMILES (Isomeric) CC1CCC=C(C1(C)CCC(=CC(C23C(O2)C(C(=CC3=O)COC(=O)CC(C)O)O)O)C)C
InChI InChI=1S/C26H38O7/c1-15(9-10-25(5)16(2)7-6-8-17(25)3)11-20(28)26-21(29)13-19(23(31)24(26)33-26)14-32-22(30)12-18(4)27/h7,11,13,17-18,20,23-24,27-28,31H,6,8-10,12,14H2,1-5H3
InChI Key OFSSRZNLGJTEKA-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 2.60
Atomic LogP (AlogP) 2.78
H-Bond Acceptor 7
H-Bond Donor 3
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [2-Hydroxy-6-[1-hydroxy-3-methyl-5-(1,2,6-trimethylcyclohex-2-en-1-yl)pent-2-enyl]-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 + 0.9422 94.22%
Caco-2 - 0.7190 71.90%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.7982 79.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8581 85.81%
OATP1B3 inhibitior + 0.9234 92.34%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6454 64.54%
BSEP inhibitior + 0.6611 66.11%
P-glycoprotein inhibitior + 0.5844 58.44%
P-glycoprotein substrate + 0.5841 58.41%
CYP3A4 substrate + 0.6909 69.09%
CYP2C9 substrate - 0.8007 80.07%
CYP2D6 substrate - 0.8953 89.53%
CYP3A4 inhibition - 0.6955 69.55%
CYP2C9 inhibition - 0.7004 70.04%
CYP2C19 inhibition - 0.8169 81.69%
CYP2D6 inhibition - 0.9393 93.93%
CYP1A2 inhibition - 0.8006 80.06%
CYP2C8 inhibition + 0.6033 60.33%
CYP inhibitory promiscuity - 0.9488 94.88%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6659 66.59%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9593 95.93%
Skin irritation - 0.5534 55.34%
Skin corrosion - 0.9508 95.08%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5805 58.05%
Micronuclear - 0.6600 66.00%
Hepatotoxicity + 0.5361 53.61%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6281 62.81%
Acute Oral Toxicity (c) III 0.4192 41.92%
Estrogen receptor binding + 0.6908 69.08%
Androgen receptor binding + 0.6873 68.73%
Thyroid receptor binding - 0.5213 52.13%
Glucocorticoid receptor binding + 0.7197 71.97%
Aromatase binding + 0.6465 64.65%
PPAR gamma + 0.5414 54.14%
Honey bee toxicity - 0.7730 77.30%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9881 98.81%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.17% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.17% 85.14%
CHEMBL2581 P07339 Cathepsin D 94.45% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.32% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 91.05% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.22% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.54% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.33% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.15% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.07% 99.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.46% 91.07%
CHEMBL340 P08684 Cytochrome P450 3A4 85.09% 91.19%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.05% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.83% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.23% 95.89%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.41% 96.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.21% 90.71%
CHEMBL3401 O75469 Pregnane X receptor 81.29% 94.73%
CHEMBL4040 P28482 MAP kinase ERK2 81.23% 83.82%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.01% 96.21%

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 162814838
LOTUS LTS0212941
wikiData Q104193332