Beijinchrome D

Details

• Internal ID: 7c47efb2-ed10-47ae-9b40-1c4d3146cb80
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 1-(3,7-dihydroxy-3-methyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-6-yl)ethanone
• SMILES (Canonical): CC(=O)C1=C(C=C2C=CC=C3C2=C1CC(O3)(C)O)O
• SMILES (Isomeric): CC(=O)C1=C(C=C2C=CC=C3C2=C1CC(O3)(C)O)O
• InChI: InChI=1S/C15H14O4/c1-8(16)13-10-7-15(2,18)19-12-5-3-4-9(14(10)12)6-11(13)17/h3-6,17-18H,7H2,1-2H3
• InChI Key: JRWJBFDOAUKNJA-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₄
• Molecular Weight: 258.27 g/mol
• Exact Mass: 258.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.39
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Compound NP-019527
• AKOS040738197
• NCGC00381142-01
• NCGC00381142-01_C15H14O4_1-(2,5-Dihydroxy-2-methyl-2,3-dihydrobenzo[de]chromen-4-yl)ethanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9075	90.75%
Caco-2	+	0.7952	79.52%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6648	66.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9207	92.07%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8350	83.50%
P-glycoprotein inhibitior	-	0.9329	93.29%
P-glycoprotein substrate	-	0.8835	88.35%
CYP3A4 substrate	+	0.5449	54.49%
CYP2C9 substrate	+	0.5976	59.76%
CYP2D6 substrate	-	0.8276	82.76%
CYP3A4 inhibition	-	0.7614	76.14%
CYP2C9 inhibition	-	0.6933	69.33%
CYP2C19 inhibition	-	0.8972	89.72%
CYP2D6 inhibition	-	0.9017	90.17%
CYP1A2 inhibition	+	0.5259	52.59%
CYP2C8 inhibition	-	0.6603	66.03%
CYP inhibitory promiscuity	-	0.8971	89.71%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.5616	56.16%
Eye corrosion	-	0.9931	99.31%
Eye irritation	+	0.7242	72.42%
Skin irritation	-	0.6469	64.69%
Skin corrosion	-	0.9364	93.64%
Ames mutagenesis	+	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6964	69.64%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8632	86.32%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7006	70.06%
Acute Oral Toxicity (c)	I	0.6436	64.36%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.5956	59.56%
Thyroid receptor binding	-	0.5708	57.08%
Glucocorticoid receptor binding	+	0.7005	70.05%
Aromatase binding	+	0.5399	53.99%
PPAR gamma	+	0.6896	68.96%
Honey bee toxicity	-	0.9415	94.15%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9558	95.58%

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	98.79%	91.11%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	95.22%	85.30%
CHEMBL2581	P07339	Cathepsin D	91.57%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.96%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.70%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.32%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.54%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.18%	89.00%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.19%	96.39%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.02%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.73%	92.94%
CHEMBL4208	P20618	Proteasome component C5	81.33%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75411935
• LOTUS: LTS0248559
• wikiData: Q105134138