Coniothyrinone A

Details

• Internal ID: c39c1957-59b5-44ca-b350-115dd92c1b0f
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (1S,2S,4aS,9aR,10S)-1,2,8,10-tetrahydroxy-6-methyl-2,4a,9a,10-tetrahydro-1H-anthracen-9-one
• InChI: InChI=1S/C15H16O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,7,9,12-14,16-19H,1H3/t7-,9-,12+,13-,14+/m0/s1
• InChI Key: DCWFHKXKKWCTRD-CGLJEYJQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₅
• Molecular Weight: 276.28 g/mol
• Exact Mass: 276.09977361 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.40
• Atomic LogP (AlogP): 0.45
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• 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	-	0.8150	81.50%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7376	73.76%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9886	98.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9244	92.44%
P-glycoprotein inhibitior	-	0.9433	94.33%
P-glycoprotein substrate	-	0.9121	91.21%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8513	85.13%
CYP3A4 inhibition	-	0.6389	63.89%
CYP2C9 inhibition	+	0.6773	67.73%
CYP2C19 inhibition	-	0.7449	74.49%
CYP2D6 inhibition	-	0.8838	88.38%
CYP1A2 inhibition	+	0.9678	96.78%
CYP2C8 inhibition	-	0.8719	87.19%
CYP inhibitory promiscuity	+	0.5535	55.35%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Warning	0.4446	44.46%
Eye corrosion	-	0.9509	95.09%
Eye irritation	-	0.8769	87.69%
Skin irritation	+	0.7745	77.45%
Skin corrosion	-	0.7692	76.92%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8213	82.13%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	+	0.7533	75.33%
skin sensitisation	+	0.7415	74.15%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.7771	77.71%
Acute Oral Toxicity (c)	III	0.5812	58.12%
Estrogen receptor binding	-	0.5535	55.35%
Androgen receptor binding	-	0.5617	56.17%
Thyroid receptor binding	-	0.5695	56.95%
Glucocorticoid receptor binding	+	0.6772	67.72%
Aromatase binding	-	0.5950	59.50%
PPAR gamma	-	0.5774	57.74%
Honey bee toxicity	-	0.8950	89.50%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	+	0.9836	98.36%

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	95.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.05%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.71%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.86%	85.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.12%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.64%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.14%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	80.76%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 51000805
• LOTUS: LTS0004263
• wikiData: Q104975946