15-Hydroxy-2,5,12,15-tetramethyl-7-propan-2-yl-6,14,18-trioxatetracyclo[11.5.1.05,9.016,19]nonadeca-1,11-diene-8,17-dione

Details

• Internal ID: d40ed6e1-21f3-4f37-ade5-4a1eceb1621e
• Taxonomy: Organoheterocyclic compounds > Furofurans
• IUPAC Name: 15-hydroxy-2,5,12,15-tetramethyl-7-propan-2-yl-6,14,18-trioxatetracyclo[11.5.1.05,9.016,19]nonadeca-1,11-diene-8,17-dione
• SMILES (Canonical): CC1=C2C3C(C(=O)O2)C(OC3C(=CCC4C(=O)C(OC4(CC1)C)C(C)C)C)(C)O
• SMILES (Isomeric): CC1=C2C3C(C(=O)O2)C(OC3C(=CCC4C(=O)C(OC4(CC1)C)C(C)C)C)(C)O
• InChI: InChI=1S/C23H32O6/c1-11(2)18-17(24)14-8-7-12(3)20-15-16(23(6,26)29-20)21(25)27-19(15)13(4)9-10-22(14,5)28-18/h7,11,14-16,18,20,26H,8-10H2,1-6H3
• InChI Key: IADRFDXZWNJEMQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂O₆
• Molecular Weight: 404.50 g/mol
• Exact Mass: 404.21988874 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 3.29
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9865	98.65%
Caco-2	-	0.5337	53.37%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7887	78.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8935	89.35%
OATP1B3 inhibitior	+	0.8998	89.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5759	57.59%
P-glycoprotein inhibitior	-	0.4463	44.63%
P-glycoprotein substrate	-	0.6092	60.92%
CYP3A4 substrate	+	0.6397	63.97%
CYP2C9 substrate	-	0.8192	81.92%
CYP2D6 substrate	-	0.8687	86.87%
CYP3A4 inhibition	-	0.8310	83.10%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9284	92.84%
CYP2D6 inhibition	-	0.9435	94.35%
CYP1A2 inhibition	-	0.5895	58.95%
CYP2C8 inhibition	-	0.8010	80.10%
CYP inhibitory promiscuity	-	0.9753	97.53%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.4096	40.96%
Eye corrosion	-	0.9756	97.56%
Eye irritation	-	0.8247	82.47%
Skin irritation	+	0.5246	52.46%
Skin corrosion	-	0.8785	87.85%
Ames mutagenesis	-	0.7223	72.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.8245	82.45%
Micronuclear	-	0.7800	78.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.7588	75.88%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5359	53.59%
Acute Oral Toxicity (c)	III	0.4906	49.06%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	+	0.6654	66.54%
Thyroid receptor binding	+	0.6401	64.01%
Glucocorticoid receptor binding	+	0.7503	75.03%
Aromatase binding	+	0.6048	60.48%
PPAR gamma	+	0.5487	54.87%
Honey bee toxicity	-	0.7485	74.85%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	95.58%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.91%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.87%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL2581	P07339	Cathepsin D	89.35%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.48%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.37%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.04%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.27%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.77%	97.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.27%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73808106
• LOTUS: LTS0149210
• wikiData: Q105036041