4-Hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one

Details

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Internal ID 499c5655-00e6-4770-be8b-e5acccbbb09e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
IUPAC Name 4-hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one
SMILES (Canonical) CCCCCCCCCCCCCC=C1C(C(OC1=O)(C)OC)O
SMILES (Isomeric) CCCCCCCCCCCCCC=C1C(C(OC1=O)(C)OC)O
InChI InChI=1S/C20H36O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(21)20(2,23-3)24-19(17)22/h16,18,21H,4-15H2,1-3H3
InChI Key YLCXJNOKPGBEPM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H36O4
Molecular Weight 340.50 g/mol
Exact Mass 340.26135963 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 6.50
Atomic LogP (AlogP) 4.89
H-Bond Acceptor 4
H-Bond Donor 1
Rotatable Bonds 13

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-Hydroxy-5-methoxy-5-methyl-3-tetradecylideneoxolan-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9364 93.64%
Caco-2 + 0.7735 77.35%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6363 63.63%
OATP2B1 inhibitior - 0.8529 85.29%
OATP1B1 inhibitior + 0.8525 85.25%
OATP1B3 inhibitior + 0.9300 93.00%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.7090 70.90%
P-glycoprotein inhibitior - 0.6247 62.47%
P-glycoprotein substrate - 0.8518 85.18%
CYP3A4 substrate + 0.5863 58.63%
CYP2C9 substrate - 0.6100 61.00%
CYP2D6 substrate - 0.8701 87.01%
CYP3A4 inhibition - 0.5435 54.35%
CYP2C9 inhibition - 0.7131 71.31%
CYP2C19 inhibition + 0.5625 56.25%
CYP2D6 inhibition - 0.8795 87.95%
CYP1A2 inhibition - 0.5295 52.95%
CYP2C8 inhibition - 0.5659 56.59%
CYP inhibitory promiscuity - 0.6674 66.74%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9757 97.57%
Eye irritation - 0.5474 54.74%
Skin irritation - 0.5235 52.35%
Skin corrosion - 0.9592 95.92%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4056 40.56%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.5831 58.31%
skin sensitisation - 0.7971 79.71%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity - 0.5556 55.56%
Mitochondrial toxicity + 0.5500 55.00%
Nephrotoxicity + 0.6551 65.51%
Acute Oral Toxicity (c) III 0.4397 43.97%
Estrogen receptor binding + 0.5551 55.51%
Androgen receptor binding - 0.6226 62.26%
Thyroid receptor binding + 0.6007 60.07%
Glucocorticoid receptor binding + 0.6260 62.60%
Aromatase binding - 0.6282 62.82%
PPAR gamma + 0.6249 62.49%
Honey bee toxicity - 0.9353 93.53%
Biodegradation + 0.6250 62.50%
Crustacea aquatic toxicity + 0.8513 85.13%
Fish aquatic toxicity + 0.9797 97.97%

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 97.09% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.35% 91.11%
CHEMBL230 P35354 Cyclooxygenase-2 92.93% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.52% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.01% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.78% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.28% 95.56%
CHEMBL3401 O75469 Pregnane X receptor 86.71% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.09% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 85.47% 90.17%
CHEMBL299 P17252 Protein kinase C alpha 82.72% 98.03%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.19% 97.25%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.26% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Apalochlamys spectabilis
Cinnamomum subavenium
Laggera alata
Litsea hypophaea
Stevia achalensis

Cross-Links

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PubChem 162986152
LOTUS LTS0094298
wikiData Q105252734