6,6-Dimethyl-2,5-dioxatetracyclo[25.3.1.03,12.04,9]hentriaconta-1(31),3,7,9,11,27,29-heptaene-10,29-diol

Details

• Internal ID: c93cf611-855f-4ff1-b3dc-6b11a4b1d665
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6,6-dimethyl-2,5-dioxatetracyclo[25.3.1.03,12.04,9]hentriaconta-1(31),3,7,9,11,27,29-heptaene-10,29-diol
• InChI: InChI=1S/C31H42O4/c1-31(2)18-17-27-28(33)21-24-16-14-12-10-8-6-4-3-5-7-9-11-13-15-23-19-25(32)22-26(20-23)34-29(24)30(27)35-31/h17-22,32-33H,3-16H2,1-2H3
• InChI Key: IPOLEKYVFBWPAI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₄₂O₄
• Molecular Weight: 478.70 g/mol
• Exact Mass: 478.30830982 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 10.50
• Atomic LogP (AlogP): 8.85
• H-Bond Acceptor: 4
• 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	+	0.9470	94.70%
Caco-2	+	0.5387	53.87%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8161	81.61%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.8748	87.48%
OATP1B3 inhibitior	+	0.9723	97.23%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9854	98.54%
P-glycoprotein inhibitior	+	0.8454	84.54%
P-glycoprotein substrate	-	0.6230	62.30%
CYP3A4 substrate	+	0.5679	56.79%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.6879	68.79%
CYP3A4 inhibition	-	0.8626	86.26%
CYP2C9 inhibition	-	0.7178	71.78%
CYP2C19 inhibition	-	0.6366	63.66%
CYP2D6 inhibition	-	0.7713	77.13%
CYP1A2 inhibition	+	0.5185	51.85%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.5621	56.21%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6201	62.01%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.7914	79.14%
Skin irritation	-	0.7594	75.94%
Skin corrosion	-	0.9374	93.74%
Ames mutagenesis	-	0.6037	60.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7409	74.09%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	-	0.5947	59.47%
skin sensitisation	-	0.7480	74.80%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7712	77.12%
Acute Oral Toxicity (c)	III	0.7013	70.13%
Estrogen receptor binding	+	0.8506	85.06%
Androgen receptor binding	+	0.7767	77.67%
Thyroid receptor binding	+	0.5940	59.40%
Glucocorticoid receptor binding	+	0.8042	80.42%
Aromatase binding	+	0.6685	66.85%
PPAR gamma	+	0.7409	74.09%
Honey bee toxicity	-	0.8635	86.35%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9725	97.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.66%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.43%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.05%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.00%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.86%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.75%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.41%	97.93%
CHEMBL4208	P20618	Proteasome component C5	85.37%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.24%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.38%	96.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.86%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.71%	89.00%

Plants that contains it

• Kermadecia rotundifolia

Cross-Links

• PubChem: 162878895
• LOTUS: LTS0200842
• wikiData: Q105117370