7,7-Dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol

Details

• Internal ID: 7e63f4b5-de96-4047-b237-823d072c664b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 7,7-dimethyl-8-oxatetracyclo[24.2.2.02,11.04,9]triaconta-1(28),2,4(9),5,10,26,29-heptaene-3,28,29-triol
• InChI: InChI=1S/C31H42O4/c1-31(2)18-17-24-27(35-31)21-23-16-14-12-10-8-6-4-3-5-7-9-11-13-15-22-19-25(32)29(26(33)20-22)28(23)30(24)34/h17-21,32-34H,3-16H2,1-2H3
• InChI Key: JHECDFDAKJGRAB-UHFFFAOYSA-N
• Popularity: 2 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): 69.90 Ų
• XlogP: 10.20
• Atomic LogP (AlogP): 8.43
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9396	93.96%
Caco-2	-	0.5446	54.46%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7314	73.14%
OATP2B1 inhibitior	-	0.7164	71.64%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.9760	97.60%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9710	97.10%
P-glycoprotein inhibitior	+	0.8585	85.85%
P-glycoprotein substrate	-	0.7500	75.00%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	+	0.5928	59.28%
CYP2D6 substrate	-	0.6566	65.66%
CYP3A4 inhibition	-	0.5346	53.46%
CYP2C9 inhibition	-	0.5725	57.25%
CYP2C19 inhibition	+	0.5222	52.22%
CYP2D6 inhibition	-	0.7342	73.42%
CYP1A2 inhibition	+	0.6802	68.02%
CYP2C8 inhibition	-	0.6552	65.52%
CYP inhibitory promiscuity	+	0.6385	63.85%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6991	69.91%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.7935	79.35%
Skin irritation	-	0.7663	76.63%
Skin corrosion	-	0.9216	92.16%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6712	67.12%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.6072	60.72%
skin sensitisation	-	0.7807	78.07%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.7027	70.27%
Acute Oral Toxicity (c)	III	0.7182	71.82%
Estrogen receptor binding	+	0.8473	84.73%
Androgen receptor binding	+	0.7515	75.15%
Thyroid receptor binding	+	0.6450	64.50%
Glucocorticoid receptor binding	+	0.7476	74.76%
Aromatase binding	+	0.6941	69.41%
PPAR gamma	+	0.7714	77.14%
Honey bee toxicity	-	0.9265	92.65%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9792	97.92%

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	99.35%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.54%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.88%	96.09%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.63%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.39%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.82%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.76%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.85%	95.56%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.66%	95.71%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.31%	80.00%

Plants that contains it

• Kermadecia elliptica
• Kermadecia rotundifolia

Cross-Links

• PubChem: 24761005
• LOTUS: LTS0194709
• wikiData: Q105127919