10-Hepta-1,3,5-trienyl-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione

Details

• Internal ID: 6f6c0939-83d0-4617-8737-27f6d2744d8a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 10-hepta-1,3,5-trienyl-2,4-dihydroxy-6-methyl-7,11-dioxatricyclo[7.6.1.012,16]hexadeca-9,13-diene-8,15-dione
• InChI: InChI=1S/C22H26O6/c1-3-4-5-6-7-8-17-21-20-18(28-17)10-9-15(24)19(20)16(25)12-14(23)11-13(2)27-22(21)26/h3-10,13-14,16,18-20,23,25H,11-12H2,1-2H3
• InChI Key: PSMAZPOSNHLCII-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₆O₆
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.15
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9601	96.01%
Caco-2	-	0.5786	57.86%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6362	63.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8204	82.04%
OATP1B3 inhibitior	+	0.9586	95.86%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5521	55.21%
P-glycoprotein inhibitior	-	0.4668	46.68%
P-glycoprotein substrate	-	0.7207	72.07%
CYP3A4 substrate	+	0.5929	59.29%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8979	89.79%
CYP3A4 inhibition	-	0.6507	65.07%
CYP2C9 inhibition	-	0.7988	79.88%
CYP2C19 inhibition	-	0.9132	91.32%
CYP2D6 inhibition	-	0.9190	91.90%
CYP1A2 inhibition	-	0.8143	81.43%
CYP2C8 inhibition	-	0.8243	82.43%
CYP inhibitory promiscuity	-	0.8601	86.01%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9419	94.19%
Carcinogenicity (trinary)	Danger	0.5004	50.04%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.9639	96.39%
Skin irritation	-	0.5867	58.67%
Skin corrosion	-	0.8778	87.78%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7046	70.46%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.6874	68.74%
skin sensitisation	-	0.7728	77.28%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.7020	70.20%
Acute Oral Toxicity (c)	III	0.3406	34.06%
Estrogen receptor binding	+	0.6540	65.40%
Androgen receptor binding	+	0.6397	63.97%
Thyroid receptor binding	-	0.5537	55.37%
Glucocorticoid receptor binding	-	0.4730	47.30%
Aromatase binding	-	0.5413	54.13%
PPAR gamma	-	0.5652	56.52%
Honey bee toxicity	-	0.8128	81.28%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.8297	82.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.64%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.25%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.68%	91.49%
CHEMBL230	P35354	Cyclooxygenase-2	88.64%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.85%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.81%	86.33%
CHEMBL2581	P07339	Cathepsin D	85.74%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.86%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.79%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.04%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.31%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85225576
• LOTUS: LTS0117106
• wikiData: Q104195370