6-Methoxy-5-(6-methoxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromene

Details

• Internal ID: 34cced28-b474-4d3c-966d-3d7f6c1a19b5
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans
• IUPAC Name: 6-methoxy-5-(6-methoxy-2,2-dimethylbenzo[h]chromen-5-yl)-2,2-dimethylbenzo[h]chromene
• SMILES (Canonical): CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C6=C4C=CC(O6)(C)C)OC)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C3=CC=CC=C3C(=C2C4=C(C5=CC=CC=C5C6=C4C=CC(O6)(C)C)OC)OC)C
• InChI: InChI=1S/C32H30O4/c1-31(2)17-15-23-25(29(33-5)21-13-9-7-11-19(21)27(23)35-31)26-24-16-18-32(3,4)36-28(24)20-12-8-10-14-22(20)30(26)34-6/h7-18H,1-6H3
• InChI Key: LXPSSVCFZCMCIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₀O₄
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.21440943 g/mol
• Topological Polar Surface Area (TPSA): 36.90 Ų
• XlogP: 7.80
• Atomic LogP (AlogP): 8.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.6457	64.57%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9016	90.16%
OATP1B3 inhibitior	+	0.9840	98.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9871	98.71%
P-glycoprotein inhibitior	+	0.8922	89.22%
P-glycoprotein substrate	-	0.8407	84.07%
CYP3A4 substrate	+	0.5684	56.84%
CYP2C9 substrate	+	0.6147	61.47%
CYP2D6 substrate	+	0.3460	34.60%
CYP3A4 inhibition	+	0.8900	89.00%
CYP2C9 inhibition	+	0.6193	61.93%
CYP2C19 inhibition	+	0.8915	89.15%
CYP2D6 inhibition	-	0.7511	75.11%
CYP1A2 inhibition	+	0.6735	67.35%
CYP2C8 inhibition	+	0.4433	44.33%
CYP inhibitory promiscuity	+	0.8846	88.46%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Danger	0.4661	46.61%
Eye corrosion	-	0.9857	98.57%
Eye irritation	+	0.7705	77.05%
Skin irritation	-	0.8297	82.97%
Skin corrosion	-	0.9735	97.35%
Ames mutagenesis	+	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8579	85.79%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	+	0.5711	57.11%
skin sensitisation	-	0.8821	88.21%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5128	51.28%
Acute Oral Toxicity (c)	III	0.5786	57.86%
Estrogen receptor binding	+	0.9327	93.27%
Androgen receptor binding	+	0.5421	54.21%
Thyroid receptor binding	+	0.8503	85.03%
Glucocorticoid receptor binding	+	0.7902	79.02%
Aromatase binding	+	0.6595	65.95%
PPAR gamma	+	0.7963	79.63%
Honey bee toxicity	-	0.7721	77.21%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9745	97.45%

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	98.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.95%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.60%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.50%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.88%	97.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.08%	86.33%
CHEMBL1907	P15144	Aminopeptidase N	82.71%	93.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.75%	93.99%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.66%	89.00%

Plants that contains it

• Lippia origanoides

Cross-Links

• PubChem: 85881083
• LOTUS: LTS0067871
• wikiData: Q105159004