7,9-Dihydroxy-2,6,6,10,13,14-hexamethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione

Details

• Internal ID: ae361feb-6a04-4e1c-a3d1-745648603253
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 7,9-dihydroxy-2,6,6,10,13,14-hexamethyl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-diene-5,16-dione
• InChI: InChI=1S/C22H30O6/c1-11-12(2)27-18(25)13-9-14-20(5)8-7-15(23)19(3,4)22(20,26)10-16(24)21(14,6)28-17(11)13/h14,16,24,26H,7-10H2,1-6H3
• InChI Key: BYDBIWUWHHXUSH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₀O₆
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.20423867 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.46
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9058	90.58%
Caco-2	+	0.6618	66.18%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6762	67.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9115	91.15%
OATP1B3 inhibitior	-	0.2234	22.34%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7571	75.71%
BSEP inhibitior	+	0.7438	74.38%
P-glycoprotein inhibitior	-	0.5795	57.95%
P-glycoprotein substrate	-	0.6966	69.66%
CYP3A4 substrate	+	0.6631	66.31%
CYP2C9 substrate	+	0.8088	80.88%
CYP2D6 substrate	-	0.8526	85.26%
CYP3A4 inhibition	-	0.7596	75.96%
CYP2C9 inhibition	-	0.9091	90.91%
CYP2C19 inhibition	-	0.9161	91.61%
CYP2D6 inhibition	-	0.9465	94.65%
CYP1A2 inhibition	-	0.5849	58.49%
CYP2C8 inhibition	-	0.5987	59.87%
CYP inhibitory promiscuity	-	0.9827	98.27%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6674	66.74%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.7958	79.58%
Skin irritation	-	0.6459	64.59%
Skin corrosion	-	0.9107	91.07%
Ames mutagenesis	-	0.7108	71.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.3902	39.02%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.6288	62.88%
skin sensitisation	-	0.8770	87.70%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.6571	65.71%
Acute Oral Toxicity (c)	III	0.5166	51.66%
Estrogen receptor binding	+	0.8230	82.30%
Androgen receptor binding	+	0.6941	69.41%
Thyroid receptor binding	+	0.6689	66.89%
Glucocorticoid receptor binding	+	0.8112	81.12%
Aromatase binding	+	0.7210	72.10%
PPAR gamma	+	0.6753	67.53%
Honey bee toxicity	-	0.8022	80.22%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6800	68.00%
Fish aquatic toxicity	+	0.9841	98.41%

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	93.61%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.59%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.01%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.24%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.00%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.23%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.74%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.10%	96.95%
CHEMBL1937	Q92769	Histone deacetylase 2	82.80%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162816150
• LOTUS: LTS0092125
• wikiData: Q103817124