18-Hydroxy-1,7,11,15,19,19-hexamethyl-6,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),7-dien-5-one

Details

• Internal ID: 022f24a4-844a-4fba-89c2-9e07fe7c70d9
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 18-hydroxy-1,7,11,15,19,19-hexamethyl-6,10-dioxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),7-dien-5-one
• InChI: InChI=1S/C26H38O4/c1-15-13-17-16(22(28)29-15)14-20-25(5)10-7-18-23(2,3)21(27)9-11-24(18,4)19(25)8-12-26(20,6)30-17/h13,18-21,27H,7-12,14H2,1-6H3
• InChI Key: XVYAFRIRAFSVGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₈O₄
• Molecular Weight: 414.60 g/mol
• Exact Mass: 414.27700969 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.27
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.5640	56.40%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8132	81.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9219	92.19%
OATP1B3 inhibitior	+	0.8119	81.19%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.8071	80.71%
BSEP inhibitior	+	0.9641	96.41%
P-glycoprotein inhibitior	-	0.5565	55.65%
P-glycoprotein substrate	-	0.8535	85.35%
CYP3A4 substrate	+	0.6588	65.88%
CYP2C9 substrate	-	0.5844	58.44%
CYP2D6 substrate	-	0.8323	83.23%
CYP3A4 inhibition	-	0.8244	82.44%
CYP2C9 inhibition	-	0.8693	86.93%
CYP2C19 inhibition	-	0.8607	86.07%
CYP2D6 inhibition	-	0.9531	95.31%
CYP1A2 inhibition	-	0.5509	55.09%
CYP2C8 inhibition	-	0.7410	74.10%
CYP inhibitory promiscuity	-	0.9813	98.13%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6695	66.95%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.9267	92.67%
Skin irritation	-	0.6235	62.35%
Skin corrosion	-	0.9275	92.75%
Ames mutagenesis	-	0.8354	83.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.8274	82.74%
Micronuclear	-	0.8641	86.41%
Hepatotoxicity	-	0.6092	60.92%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8065	80.65%
Acute Oral Toxicity (c)	III	0.5296	52.96%
Estrogen receptor binding	+	0.7769	77.69%
Androgen receptor binding	+	0.5927	59.27%
Thyroid receptor binding	+	0.7306	73.06%
Glucocorticoid receptor binding	+	0.8376	83.76%
Aromatase binding	+	0.8381	83.81%
PPAR gamma	+	0.6465	64.65%
Honey bee toxicity	-	0.8599	85.99%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9862	98.62%

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	97.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.81%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.01%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.04%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.23%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.69%	100.00%
CHEMBL1871	P10275	Androgen Receptor	86.54%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.06%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.77%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.89%	90.71%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.06%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76039726
• LOTUS: LTS0276097
• wikiData: Q104201392