(2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6,7,8-trimethoxy-2-methylchromen-5-ol

Details

• Internal ID: 96da85b0-c6e5-4d8d-9a4a-3aa84a3d4dd6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans
• IUPAC Name: (2S)-2-[2-[(1R,3R)-1,3-dimethyl-2-methylidenecyclohexyl]ethyl]-6,7,8-trimethoxy-2-methylchromen-5-ol
• InChI: InChI=1S/C24H34O5/c1-15-9-8-11-23(3,16(15)2)13-14-24(4)12-10-17-18(25)20(26-5)22(28-7)21(27-6)19(17)29-24/h10,12,15,25H,2,8-9,11,13-14H2,1,3-7H3/t15-,23-,24-/m1/s1
• InChI Key: BHHCUPWHSLBPJW-ZYNUUPFYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₅
• Molecular Weight: 402.50 g/mol
• Exact Mass: 402.24062418 g/mol
• Topological Polar Surface Area (TPSA): 57.20 Ų
• XlogP: 5.80
• Atomic LogP (AlogP): 5.75
• H-Bond Acceptor: 5
• 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	+	0.9838	98.38%
Caco-2	+	0.6907	69.07%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5692	56.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7712	77.12%
OATP1B3 inhibitior	+	0.8889	88.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8373	83.73%
P-glycoprotein inhibitior	-	0.4871	48.71%
P-glycoprotein substrate	-	0.5995	59.95%
CYP3A4 substrate	+	0.6537	65.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3557	35.57%
CYP3A4 inhibition	-	0.6881	68.81%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.6384	63.84%
CYP2D6 inhibition	-	0.9202	92.02%
CYP1A2 inhibition	+	0.5568	55.68%
CYP2C8 inhibition	+	0.6102	61.02%
CYP inhibitory promiscuity	-	0.6756	67.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7559	75.59%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.8677	86.77%
Skin irritation	-	0.7097	70.97%
Skin corrosion	-	0.9500	95.00%
Ames mutagenesis	-	0.7124	71.24%
Human Ether-a-go-go-Related Gene inhibition	+	0.6853	68.53%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5481	54.81%
skin sensitisation	-	0.7938	79.38%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.9662	96.62%
Acute Oral Toxicity (c)	III	0.4813	48.13%
Estrogen receptor binding	+	0.8523	85.23%
Androgen receptor binding	+	0.5344	53.44%
Thyroid receptor binding	+	0.8152	81.52%
Glucocorticoid receptor binding	+	0.7857	78.57%
Aromatase binding	+	0.8448	84.48%
PPAR gamma	+	0.6984	69.84%
Honey bee toxicity	-	0.8217	82.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9876	98.76%

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	99.24%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.43%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.59%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.87%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.38%	92.62%
CHEMBL2581	P07339	Cathepsin D	83.08%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	81.85%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.91%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.88%	92.94%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 9978475
• LOTUS: LTS0269801
• wikiData: Q104935951