2-[(4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl)methyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol

Details

• Internal ID: 45e7245a-b277-4fdf-8d1c-7808ba10ad7f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: 2-[(4a,5',5',7a-tetramethylspiro[6,7-dihydro-5H-cyclopenta[c]pyran-1,2'-furan]-3-yl)methyl]-2,8-dimethyl-3,4-dihydrochromen-6-ol
• InChI: InChI=1S/C27H36O4/c1-18-14-20(28)15-19-8-11-25(5,30-22(18)19)17-21-16-24(4)9-7-10-26(24,6)27(29-21)13-12-23(2,3)31-27/h12-16,28H,7-11,17H2,1-6H3
• InChI Key: MDBHLEZYLMCUFV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₆O₄
• Molecular Weight: 424.60 g/mol
• Exact Mass: 424.26135963 g/mol
• Topological Polar Surface Area (TPSA): 47.90 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 6.35
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9812	98.12%
Caco-2	+	0.6110	61.10%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7577	75.77%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8379	83.79%
OATP1B3 inhibitior	+	0.8546	85.46%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	+	0.9451	94.51%
P-glycoprotein inhibitior	+	0.6779	67.79%
P-glycoprotein substrate	-	0.5749	57.49%
CYP3A4 substrate	+	0.6679	66.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7036	70.36%
CYP3A4 inhibition	-	0.7885	78.85%
CYP2C9 inhibition	-	0.7950	79.50%
CYP2C19 inhibition	-	0.7509	75.09%
CYP2D6 inhibition	-	0.8975	89.75%
CYP1A2 inhibition	-	0.6122	61.22%
CYP2C8 inhibition	+	0.7520	75.20%
CYP inhibitory promiscuity	-	0.6140	61.40%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5494	54.94%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.8364	83.64%
Skin irritation	-	0.6521	65.21%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8411	84.11%
Micronuclear	-	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.8033	80.33%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.8528	85.28%
Acute Oral Toxicity (c)	III	0.3622	36.22%
Estrogen receptor binding	+	0.8845	88.45%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	+	0.7988	79.88%
Glucocorticoid receptor binding	+	0.7876	78.76%
Aromatase binding	+	0.8366	83.66%
PPAR gamma	+	0.7834	78.34%
Honey bee toxicity	-	0.8904	89.04%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.9962	99.62%

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	98.77%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.82%	86.33%
CHEMBL233	P35372	Mu opioid receptor	91.67%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.29%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	84.33%	95.58%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.26%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.21%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.07%	95.89%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.29%	97.50%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.50%	93.40%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73190627
• LOTUS: LTS0005553
• wikiData: Q105161580