3-[(7R,8R)-2,2,7,8-tetramethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-10-yl]heptanoic acid

Details

• Internal ID: ef71d036-070c-49c2-b32f-ec96ca82ec74
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Pyranochromenes
• IUPAC Name: 3-[(7R,8R)-2,2,7,8-tetramethyl-7,8-dihydro-6H-pyrano[3,2-g]chromen-10-yl]heptanoic acid
• InChI: InChI=1S/C23H32O4/c1-6-7-8-16(13-19(24)25)20-21-18(11-14(2)15(3)26-21)12-17-9-10-23(4,5)27-22(17)20/h9-10,12,14-16H,6-8,11,13H2,1-5H3,(H,24,25)/t14-,15-,16?/m1/s1
• InChI Key: ZPJYEOFZEARSTL-YGFGXBMJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₄
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.23005950 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.58
• H-Bond Acceptor: 3
• 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	+	0.9872	98.72%
Caco-2	+	0.8832	88.32%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6326	63.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8538	85.38%
OATP1B3 inhibitior	+	0.9214	92.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8473	84.73%
P-glycoprotein inhibitior	+	0.6278	62.78%
P-glycoprotein substrate	+	0.5835	58.35%
CYP3A4 substrate	+	0.6333	63.33%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8247	82.47%
CYP3A4 inhibition	-	0.7159	71.59%
CYP2C9 inhibition	-	0.8618	86.18%
CYP2C19 inhibition	-	0.8212	82.12%
CYP2D6 inhibition	-	0.9197	91.97%
CYP1A2 inhibition	-	0.7704	77.04%
CYP2C8 inhibition	-	0.5640	56.40%
CYP inhibitory promiscuity	-	0.7889	78.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6954	69.54%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8650	86.50%
Skin irritation	-	0.7015	70.15%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7581	75.81%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.7621	76.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6887	68.87%
Acute Oral Toxicity (c)	III	0.5470	54.70%
Estrogen receptor binding	+	0.6913	69.13%
Androgen receptor binding	+	0.7296	72.96%
Thyroid receptor binding	-	0.5333	53.33%
Glucocorticoid receptor binding	+	0.7913	79.13%
Aromatase binding	-	0.4892	48.92%
PPAR gamma	+	0.7440	74.40%
Honey bee toxicity	-	0.9063	90.63%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9957	99.57%

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	98.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.69%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.51%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	91.92%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.60%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.29%	90.71%
CHEMBL3776	Q14790	Caspase-8	85.62%	97.06%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.72%	100.00%
CHEMBL4105838	Q96GG9	DCN1-like protein 1	83.38%	95.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.14%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.11%	95.89%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	80.03%	96.00%

Plants that contains it

• Calophyllum pinetorum

Cross-Links

• PubChem: 102394028
• LOTUS: LTS0028195
• wikiData: Q105380971