Coniochaetone C

Details

• Internal ID: f408a15a-c899-4b1c-af30-500efc1a5fdc
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: (1S)-8-hydroxy-1-methoxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
• SMILES (Canonical): CC1=CC(=C2C(=C1)OC3=C(C2=O)C(CC3)OC)O
• SMILES (Isomeric): CC1=CC(=C2C(=C1)OC3=C(C2=O)[C@H](CC3)OC)O
• InChI: InChI=1S/C14H14O4/c1-7-5-8(15)12-11(6-7)18-10-4-3-9(17-2)13(10)14(12)16/h5-6,9,15H,3-4H2,1-2H3/t9-/m0/s1
• InChI Key: USNDHKWGACQPGK-VIFPVBQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.44
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• (1S)-8-hydroxy-1-methoxy-6-methyl-2,3-dihydro-1H-cyclopenta[b]chromen-9-one
• (1S)-8-hydroxy-1-methoxy-6-methyl-2,3-dihydro-1H-cyclopenta(b)chromen-9-one
• RefChem:127744
• CHEBI:202521

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9900	99.00%
Caco-2	+	0.8886	88.86%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6928	69.28%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9409	94.09%
OATP1B3 inhibitior	+	0.9799	97.99%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7282	72.82%
P-glycoprotein inhibitior	-	0.8979	89.79%
P-glycoprotein substrate	-	0.9170	91.70%
CYP3A4 substrate	+	0.5451	54.51%
CYP2C9 substrate	-	0.5755	57.55%
CYP2D6 substrate	-	0.8300	83.00%
CYP3A4 inhibition	-	0.6496	64.96%
CYP2C9 inhibition	-	0.7316	73.16%
CYP2C19 inhibition	+	0.5795	57.95%
CYP2D6 inhibition	-	0.7699	76.99%
CYP1A2 inhibition	+	0.9302	93.02%
CYP2C8 inhibition	-	0.7172	71.72%
CYP inhibitory promiscuity	-	0.6475	64.75%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6935	69.35%
Eye corrosion	-	0.9802	98.02%
Eye irritation	-	0.6449	64.49%
Skin irritation	-	0.7055	70.55%
Skin corrosion	-	0.9552	95.52%
Ames mutagenesis	+	0.5636	56.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6362	63.62%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.9003	90.03%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7187	71.87%
Acute Oral Toxicity (c)	III	0.6236	62.36%
Estrogen receptor binding	+	0.7575	75.75%
Androgen receptor binding	+	0.6984	69.84%
Thyroid receptor binding	-	0.5638	56.38%
Glucocorticoid receptor binding	+	0.5981	59.81%
Aromatase binding	-	0.5589	55.89%
PPAR gamma	+	0.8079	80.79%
Honey bee toxicity	-	0.9111	91.11%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7449	74.49%

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	98.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.28%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.81%	89.00%
CHEMBL2581	P07339	Cathepsin D	91.86%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.34%	91.49%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.81%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.58%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	85.65%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.04%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.21%	93.65%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71467081
• LOTUS: LTS0115248
• wikiData: Q77371841