12-Ethoxy-14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

Details

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Internal ID 8c05ea34-09ab-45f2-8e95-dfe686b3a090
Taxonomy Organoheterocyclic compounds > Oxanes
IUPAC Name 12-ethoxy-14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
SMILES (Canonical) CCOC1CC2C(CC3C(CC2(C(O1)O)C)C(=C)C(=O)O3)C
SMILES (Isomeric) CCOC1CC2C(CC3C(CC2(C(O1)O)C)C(=C)C(=O)O3)C
InChI InChI=1S/C17H26O5/c1-5-20-14-7-12-9(2)6-13-11(10(3)15(18)21-13)8-17(12,4)16(19)22-14/h9,11-14,16,19H,3,5-8H2,1-2,4H3
InChI Key UZDZBISQBIBPQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O5
Molecular Weight 310.40 g/mol
Exact Mass 310.17802393 g/mol
Topological Polar Surface Area (TPSA) 65.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 2.24
H-Bond Acceptor 5
H-Bond Donor 1
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 12-Ethoxy-14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9857 98.57%
Caco-2 + 0.5537 55.37%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.6633 66.33%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8870 88.70%
OATP1B3 inhibitior + 0.9175 91.75%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.7419 74.19%
P-glycoprotein inhibitior - 0.7674 76.74%
P-glycoprotein substrate - 0.7288 72.88%
CYP3A4 substrate + 0.6767 67.67%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8671 86.71%
CYP3A4 inhibition - 0.6337 63.37%
CYP2C9 inhibition - 0.7266 72.66%
CYP2C19 inhibition - 0.7206 72.06%
CYP2D6 inhibition - 0.9544 95.44%
CYP1A2 inhibition - 0.6965 69.65%
CYP2C8 inhibition - 0.6504 65.04%
CYP inhibitory promiscuity - 0.7742 77.42%
UGT catelyzed + 0.5362 53.62%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6420 64.20%
Eye corrosion - 0.9867 98.67%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7231 72.31%
Micronuclear - 0.7900 79.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8125 81.25%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.6556 65.56%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity + 0.8032 80.32%
Acute Oral Toxicity (c) III 0.4489 44.89%
Estrogen receptor binding + 0.8292 82.92%
Androgen receptor binding + 0.5762 57.62%
Thyroid receptor binding + 0.6463 64.63%
Glucocorticoid receptor binding + 0.8236 82.36%
Aromatase binding - 0.4858 48.58%
PPAR gamma + 0.5792 57.92%
Honey bee toxicity - 0.7082 70.82%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9943 99.43%

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 98.14% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.75% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.97% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 93.59% 90.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.52% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.23% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.47% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.80% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.35% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.95% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.80% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.68% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 81.11% 96.61%

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.
Hymenoxys subintegra

Cross-Links

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PubChem 162962002
LOTUS LTS0251007
wikiData Q105282130