16-Methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione

Details

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Internal ID d2c28962-c842-41a6-a4b9-8ca36eb3c4d2
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name 16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione
SMILES (Canonical) CC1CCCCCCCC2=C(C(=CC(=O)C2=O)OC)C(=O)O1
SMILES (Isomeric) CC1CCCCCCCC2=C(C(=CC(=O)C2=O)OC)C(=O)O1
InChI InChI=1S/C17H22O5/c1-11-8-6-4-3-5-7-9-12-15(17(20)22-11)14(21-2)10-13(18)16(12)19/h10-11H,3-9H2,1-2H3
InChI Key OUUDLJZSQWAFTF-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O5
Molecular Weight 306.40 g/mol
Exact Mass 306.14672380 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.64
H-Bond Acceptor 5
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-Methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),15-diene-2,13,14-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9872 98.72%
Caco-2 + 0.8203 82.03%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability + 0.7286 72.86%
Subcellular localzation Mitochondria 0.6871 68.71%
OATP2B1 inhibitior - 0.8544 85.44%
OATP1B1 inhibitior + 0.9454 94.54%
OATP1B3 inhibitior + 0.9696 96.96%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.7126 71.26%
P-glycoprotein inhibitior - 0.7022 70.22%
P-glycoprotein substrate - 0.8564 85.64%
CYP3A4 substrate + 0.5298 52.98%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8968 89.68%
CYP3A4 inhibition - 0.7635 76.35%
CYP2C9 inhibition - 0.9382 93.82%
CYP2C19 inhibition - 0.8484 84.84%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.5000 50.00%
CYP2C8 inhibition - 0.8238 82.38%
CYP inhibitory promiscuity - 0.9223 92.23%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8943 89.43%
Carcinogenicity (trinary) Non-required 0.6643 66.43%
Eye corrosion - 0.9598 95.98%
Eye irritation - 0.7053 70.53%
Skin irritation - 0.6199 61.99%
Skin corrosion - 0.9537 95.37%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3623 36.23%
Micronuclear - 0.6900 69.00%
Hepatotoxicity - 0.5270 52.70%
skin sensitisation - 0.8232 82.32%
Respiratory toxicity + 0.6000 60.00%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity + 0.4895 48.95%
Acute Oral Toxicity (c) IV 0.4192 41.92%
Estrogen receptor binding + 0.5755 57.55%
Androgen receptor binding + 0.7192 71.92%
Thyroid receptor binding - 0.6845 68.45%
Glucocorticoid receptor binding + 0.5702 57.02%
Aromatase binding - 0.7355 73.55%
PPAR gamma + 0.5271 52.71%
Honey bee toxicity - 0.8896 88.96%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9792 97.92%

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 94.75% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.30% 93.99%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.94% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.99% 97.25%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.17% 97.09%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.38% 99.18%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.32% 95.89%
CHEMBL2535 P11166 Glucose transporter 84.23% 98.75%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.65% 96.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.58% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.34% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 81.32% 92.50%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.10% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 80.84% 96.09%

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.
Asclepias incarnata

Cross-Links

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PubChem 162966802
LOTUS LTS0043988
wikiData Q105269186