Cystochromone B

Details

• Internal ID: 932cf979-421b-4d60-9d5e-106981a6928f
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 7-hydroxy-5-(14-methylpentadecyl)-2-(2-oxopropyl)chromen-4-one
• InChI: InChI=1S/C28H42O4/c1-21(2)15-13-11-9-7-5-4-6-8-10-12-14-16-23-18-24(30)19-27-28(23)26(31)20-25(32-27)17-22(3)29/h18-21,30H,4-17H2,1-3H3
• InChI Key: LWKKDIVQNVHWJW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₂O₄
• Molecular Weight: 442.60 g/mol
• Exact Mass: 442.30830982 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 7.51
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	-	0.6114	61.14%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6843	68.43%
OATP2B1 inhibitior	-	0.7136	71.36%
OATP1B1 inhibitior	+	0.9164	91.64%
OATP1B3 inhibitior	+	0.9446	94.46%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5998	59.98%
P-glycoprotein inhibitior	+	0.6156	61.56%
P-glycoprotein substrate	-	0.5503	55.03%
CYP3A4 substrate	+	0.5690	56.90%
CYP2C9 substrate	+	0.6351	63.51%
CYP2D6 substrate	-	0.8174	81.74%
CYP3A4 inhibition	-	0.5560	55.60%
CYP2C9 inhibition	-	0.7559	75.59%
CYP2C19 inhibition	-	0.7483	74.83%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	+	0.5192	51.92%
CYP2C8 inhibition	-	0.7326	73.26%
CYP inhibitory promiscuity	-	0.9065	90.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.7631	76.31%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.7375	73.75%
Skin irritation	-	0.7694	76.94%
Skin corrosion	-	0.9091	90.91%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6661	66.61%
Micronuclear	-	0.8400	84.00%
Hepatotoxicity	-	0.5592	55.92%
skin sensitisation	-	0.8969	89.69%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6837	68.37%
Acute Oral Toxicity (c)	III	0.7323	73.23%
Estrogen receptor binding	+	0.6110	61.10%
Androgen receptor binding	+	0.7560	75.60%
Thyroid receptor binding	-	0.6681	66.81%
Glucocorticoid receptor binding	-	0.4915	49.15%
Aromatase binding	-	0.5963	59.63%
PPAR gamma	+	0.6867	68.67%
Honey bee toxicity	-	0.8909	89.09%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5676	56.76%
Fish aquatic toxicity	+	0.9893	98.93%

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	99.25%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.86%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.92%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.44%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.17%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.18%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.42%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.28%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586861
• LOTUS: LTS0210951
• wikiData: Q77516315