6-(1-Hydroxypropan-2-yl)-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5-diol

Details

• Internal ID: 1038297e-cd28-401f-a113-989a7734d588
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: 6-(1-hydroxypropan-2-yl)-12,12-dimethyl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3,5,7-triene-4,5-diol
• InChI: InChI=1S/C20H28O4/c1-11(10-21)12-7-13-14(18(23)17(12)22)9-20-6-4-5-19(2,3)16(20)8-15(13)24-20/h7,11,15-16,21-23H,4-6,8-10H2,1-3H3
• InChI Key: DXVLVCFPZPFOFU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₄
• Molecular Weight: 332.40 g/mol
• Exact Mass: 332.19875937 g/mol
• Topological Polar Surface Area (TPSA): 69.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9544	95.44%
Caco-2	+	0.5755	57.55%
Blood Brain Barrier	+	0.5885	58.85%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8121	81.21%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.8151	81.51%
OATP1B3 inhibitior	+	0.8932	89.32%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7672	76.72%
P-glycoprotein inhibitior	-	0.8283	82.83%
P-glycoprotein substrate	-	0.7155	71.55%
CYP3A4 substrate	+	0.6121	61.21%
CYP2C9 substrate	-	0.6018	60.18%
CYP2D6 substrate	-	0.6702	67.02%
CYP3A4 inhibition	-	0.7335	73.35%
CYP2C9 inhibition	-	0.7873	78.73%
CYP2C19 inhibition	-	0.7571	75.71%
CYP2D6 inhibition	-	0.9295	92.95%
CYP1A2 inhibition	-	0.5839	58.39%
CYP2C8 inhibition	+	0.4697	46.97%
CYP inhibitory promiscuity	-	0.8225	82.25%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9267	92.67%
Skin irritation	-	0.7504	75.04%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5337	53.37%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	-	0.8838	88.38%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7693	76.93%
Acute Oral Toxicity (c)	III	0.6285	62.85%
Estrogen receptor binding	+	0.7608	76.08%
Androgen receptor binding	+	0.5962	59.62%
Thyroid receptor binding	+	0.7234	72.34%
Glucocorticoid receptor binding	+	0.8917	89.17%
Aromatase binding	+	0.7147	71.47%
PPAR gamma	+	0.7141	71.41%
Honey bee toxicity	-	0.8584	85.84%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9738	97.38%

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	99.48%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.66%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.01%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.68%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.78%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.94%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	83.59%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.26%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.54%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.85%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162896444
• LOTUS: LTS0214137
• wikiData: Q104991215