(3R)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid

Details

• Internal ID: f1f441e6-fce6-4a12-9f19-5f4209b59d94
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: (3R)-3-[(7R,8S)-5-acetyloxy-2,2,7,8-tetramethyl-6-oxo-7,8-dihydropyrano[3,2-g]chromen-10-yl]hexanoic acid
• InChI: InChI=1S/C24H30O7/c1-7-8-15(11-17(26)27)18-22-16(9-10-24(5,6)31-22)21(30-14(4)25)19-20(28)12(2)13(3)29-23(18)19/h9-10,12-13,15H,7-8,11H2,1-6H3,(H,26,27)/t12-,13+,15-/m1/s1
• InChI Key: ZFZNPTWZVSMXSK-VNHYZAJKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₇
• Molecular Weight: 430.50 g/mol
• Exact Mass: 430.19915329 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.75
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	+	0.5735	57.35%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7905	79.05%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8158	81.58%
OATP1B3 inhibitior	+	0.8777	87.77%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8157	81.57%
P-glycoprotein inhibitior	-	0.4663	46.63%
P-glycoprotein substrate	-	0.5675	56.75%
CYP3A4 substrate	+	0.6286	62.86%
CYP2C9 substrate	-	0.5700	57.00%
CYP2D6 substrate	-	0.8642	86.42%
CYP3A4 inhibition	-	0.5366	53.66%
CYP2C9 inhibition	-	0.7274	72.74%
CYP2C19 inhibition	-	0.8081	80.81%
CYP2D6 inhibition	-	0.9228	92.28%
CYP1A2 inhibition	-	0.8396	83.96%
CYP2C8 inhibition	-	0.6236	62.36%
CYP inhibitory promiscuity	-	0.7908	79.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5745	57.45%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8343	83.43%
Skin irritation	-	0.7277	72.77%
Skin corrosion	-	0.9324	93.24%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6940	69.40%
Micronuclear	-	0.7500	75.00%
Hepatotoxicity	+	0.5834	58.34%
skin sensitisation	-	0.8186	81.86%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6287	62.87%
Acute Oral Toxicity (c)	III	0.5436	54.36%
Estrogen receptor binding	+	0.7196	71.96%
Androgen receptor binding	+	0.6221	62.21%
Thyroid receptor binding	-	0.5884	58.84%
Glucocorticoid receptor binding	+	0.8175	81.75%
Aromatase binding	-	0.5105	51.05%
PPAR gamma	+	0.7818	78.18%
Honey bee toxicity	-	0.8016	80.16%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9900	99.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.24%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.21%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.42%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.79%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.80%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.27%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.15%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.11%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.66%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.21%	93.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.94%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	80.49%	91.19%

Plants that contains it

• Calophyllum blancoi

Cross-Links

• PubChem: 21577057
• LOTUS: LTS0225232
• wikiData: Q105374973