Chaetochromone B

Details

• Internal ID: 41b5f32d-f6de-4a9d-a6c5-4d76847c1f9c
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 6,7-dihydroxy-3-(3-methoxybut-1-enyl)chromen-4-one
• SMILES (Canonical): CC(C=CC1=COC2=CC(=C(C=C2C1=O)O)O)OC
• SMILES (Isomeric): CC(C=CC1=COC2=CC(=C(C=C2C1=O)O)O)OC
• InChI: InChI=1S/C14H14O5/c1-8(18-2)3-4-9-7-19-13-6-12(16)11(15)5-10(13)14(9)17/h3-8,15-16H,1-2H3
• InChI Key: PSJCUIWULVTHIX-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9570	95.70%
Caco-2	+	0.5253	52.53%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6276	62.76%
OATP2B1 inhibitior	-	0.7223	72.23%
OATP1B1 inhibitior	+	0.9126	91.26%
OATP1B3 inhibitior	+	0.9947	99.47%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8980	89.80%
P-glycoprotein inhibitior	-	0.7580	75.80%
P-glycoprotein substrate	-	0.8907	89.07%
CYP3A4 substrate	-	0.5237	52.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8273	82.73%
CYP3A4 inhibition	+	0.5160	51.60%
CYP2C9 inhibition	-	0.8280	82.80%
CYP2C19 inhibition	+	0.5928	59.28%
CYP2D6 inhibition	-	0.7306	73.06%
CYP1A2 inhibition	+	0.9185	91.85%
CYP2C8 inhibition	-	0.8821	88.21%
CYP inhibitory promiscuity	+	0.6540	65.40%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5766	57.66%
Eye corrosion	-	0.9758	97.58%
Eye irritation	+	0.7089	70.89%
Skin irritation	-	0.6320	63.20%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6457	64.57%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5467	54.67%
skin sensitisation	-	0.8245	82.45%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8667	86.67%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.7011	70.11%
Acute Oral Toxicity (c)	II	0.4976	49.76%
Estrogen receptor binding	+	0.8415	84.15%
Androgen receptor binding	+	0.7260	72.60%
Thyroid receptor binding	+	0.7097	70.97%
Glucocorticoid receptor binding	+	0.8294	82.94%
Aromatase binding	+	0.8337	83.37%
PPAR gamma	+	0.6388	63.88%
Honey bee toxicity	-	0.7337	73.37%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9497	94.97%

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	99.56%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.34%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.65%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.50%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.80%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.06%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.88%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.29%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	81.65%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.61%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.14%	90.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586050
• LOTUS: LTS0255536
• wikiData: Q77497795