(14-Hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl) acetate

Details

• Internal ID: f02daa33-807b-4b66-985a-d340feab8cf7
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (14-hydroxy-4-methyl-8-methylidene-3,15-dioxo-2-oxabicyclo[9.3.1]pentadeca-4,11-dien-9-yn-13-yl) acetate
• InChI: InChI=1S/C18H18O6/c1-10-5-4-6-11(2)18(22)24-17-15(20)13(8-7-10)9-14(16(17)21)23-12(3)19/h6,9,14,16-17,21H,1,4-5H2,2-3H3
• InChI Key: LIVZJVAYMOEWDJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 89.90 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.00
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	-	0.5963	59.63%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6752	67.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9009	90.09%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7725	77.25%
P-glycoprotein inhibitior	-	0.6325	63.25%
P-glycoprotein substrate	-	0.8113	81.13%
CYP3A4 substrate	+	0.6199	61.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8853	88.53%
CYP3A4 inhibition	-	0.6085	60.85%
CYP2C9 inhibition	-	0.8452	84.52%
CYP2C19 inhibition	-	0.8195	81.95%
CYP2D6 inhibition	-	0.9004	90.04%
CYP1A2 inhibition	-	0.5703	57.03%
CYP2C8 inhibition	-	0.7607	76.07%
CYP inhibitory promiscuity	-	0.8833	88.33%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9043	90.43%
Carcinogenicity (trinary)	Non-required	0.5839	58.39%
Eye corrosion	-	0.9408	94.08%
Eye irritation	-	0.8727	87.27%
Skin irritation	+	0.4920	49.20%
Skin corrosion	-	0.8833	88.33%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5860	58.60%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.6885	68.85%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6452	64.52%
Acute Oral Toxicity (c)	III	0.4837	48.37%
Estrogen receptor binding	-	0.6396	63.96%
Androgen receptor binding	-	0.5703	57.03%
Thyroid receptor binding	-	0.6123	61.23%
Glucocorticoid receptor binding	-	0.5715	57.15%
Aromatase binding	-	0.7859	78.59%
PPAR gamma	-	0.6070	60.70%
Honey bee toxicity	-	0.8329	83.29%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9744	97.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.63%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.18%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.79%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.60%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.39%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.59%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.78%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.66%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73989239
• LOTUS: LTS0176949
• wikiData: Q105152387