3-acetyl-9-hydroxy-6-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-9a-methyl-9H-furo[3,2-g]isochromen-2-one

Details

• Internal ID: 701c110a-9913-46bd-8b3e-49a43518de44
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 3-acetyl-9-hydroxy-6-(7-hydroxy-3,5-dimethylhepta-1,3-dienyl)-9a-methyl-9H-furo[3,2-g]isochromen-2-one
• InChI: InChI=1S/C23H26O6/c1-13(9-14(2)7-8-24)5-6-17-10-16-11-19-20(15(3)25)22(27)29-23(19,4)21(26)18(16)12-28-17/h5-6,9-12,14,21,24,26H,7-8H2,1-4H3
• InChI Key: KRCVYHUEUHHWKT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₆
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.17293854 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.81
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9717	97.17%
Caco-2	+	0.4929	49.29%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7825	78.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8133	81.33%
OATP1B3 inhibitior	+	0.9600	96.00%
MATE1 inhibitior	-	0.8612	86.12%
OCT2 inhibitior	+	0.5479	54.79%
BSEP inhibitior	+	0.8550	85.50%
P-glycoprotein inhibitior	+	0.5836	58.36%
P-glycoprotein substrate	-	0.5261	52.61%
CYP3A4 substrate	+	0.6661	66.61%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8993	89.93%
CYP3A4 inhibition	-	0.6391	63.91%
CYP2C9 inhibition	-	0.9138	91.38%
CYP2C19 inhibition	-	0.9657	96.57%
CYP2D6 inhibition	-	0.9433	94.33%
CYP1A2 inhibition	-	0.8443	84.43%
CYP2C8 inhibition	-	0.6320	63.20%
CYP inhibitory promiscuity	-	0.9318	93.18%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Danger	0.6410	64.10%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.9413	94.13%
Skin irritation	+	0.6589	65.89%
Skin corrosion	-	0.8823	88.23%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7668	76.68%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	-	0.5573	55.73%
skin sensitisation	-	0.8777	87.77%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6055	60.55%
Acute Oral Toxicity (c)	III	0.7130	71.30%
Estrogen receptor binding	+	0.8311	83.11%
Androgen receptor binding	+	0.5975	59.75%
Thyroid receptor binding	+	0.6251	62.51%
Glucocorticoid receptor binding	+	0.7776	77.76%
Aromatase binding	+	0.6658	66.58%
PPAR gamma	+	0.5427	54.27%
Honey bee toxicity	-	0.7647	76.47%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6047	60.47%
Fish aquatic toxicity	+	0.8126	81.26%

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	96.78%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.95%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.34%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	92.16%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.97%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.01%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.66%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.32%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.45%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.31%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.19%	85.14%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.24%	80.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.12%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.11%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73067567
• LOTUS: LTS0255230
• wikiData: Q104170541