(5E)-5-(2,2-dimethyl-5-oxobenzo[g]chromen-10-ylidene)-2,2-dimethylbenzo[g]chromen-10-one

Details

• Internal ID: e3efbda1-b4d3-4cbf-b028-526ae06e415a
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (5E)-5-(2,2-dimethyl-5-oxobenzo[g]chromen-10-ylidene)-2,2-dimethylbenzo[g]chromen-10-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C(=O)C3=CC=CC=C3C2=C4C5=CC=CC=C5C(=O)C6=C4OC(C=C6)(C)C)C
• SMILES (Isomeric): CC1(C=CC\2=C(O1)C(=O)C3=CC=CC=C3/C2=C\4/C5=CC=CC=C5C(=O)C6=C4OC(C=C6)(C)C)C
• InChI: InChI=1S/C30H24O4/c1-29(2)16-14-22-25(31)19-11-7-6-10-18(19)24(27(22)33-29)23-17-9-5-8-12-20(17)26(32)28-21(23)13-15-30(3,4)34-28/h5-16H,1-4H3/b24-23+
• InChI Key: FLRGQEAYSIMFHC-WCWDXBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₄O₄
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.16745924 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 6.23
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9941	99.41%
Caco-2	+	0.6233	62.33%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.8178	81.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9088	90.88%
OATP1B3 inhibitior	+	0.9700	97.00%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9673	96.73%
P-glycoprotein inhibitior	+	0.7779	77.79%
P-glycoprotein substrate	-	0.9124	91.24%
CYP3A4 substrate	+	0.5622	56.22%
CYP2C9 substrate	-	0.8096	80.96%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	+	0.6661	66.61%
CYP2C9 inhibition	+	0.7376	73.76%
CYP2C19 inhibition	+	0.6988	69.88%
CYP2D6 inhibition	-	0.8360	83.60%
CYP1A2 inhibition	-	0.7293	72.93%
CYP2C8 inhibition	-	0.8310	83.10%
CYP inhibitory promiscuity	+	0.7380	73.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5099	50.99%
Eye corrosion	-	0.9846	98.46%
Eye irritation	+	0.6232	62.32%
Skin irritation	-	0.7392	73.92%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6802	68.02%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6977	69.77%
skin sensitisation	-	0.7183	71.83%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.6760	67.60%
Acute Oral Toxicity (c)	III	0.6781	67.81%
Estrogen receptor binding	+	0.8690	86.90%
Androgen receptor binding	+	0.6643	66.43%
Thyroid receptor binding	+	0.6802	68.02%
Glucocorticoid receptor binding	+	0.6520	65.20%
Aromatase binding	-	0.5102	51.02%
PPAR gamma	+	0.7252	72.52%
Honey bee toxicity	-	0.8288	82.88%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.9816	98.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.81%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.00%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.67%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.23%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	86.62%	92.51%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	86.23%	96.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.23%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.44%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.06%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	82.03%	91.49%
CHEMBL1907	P15144	Aminopeptidase N	81.18%	93.31%
CHEMBL221	P23219	Cyclooxygenase-1	81.04%	90.17%

Plants that contains it

• Tectona grandis

Cross-Links

• PubChem: 14283286
• LOTUS: LTS0046021
• wikiData: Q105135216