Coniothyrinone C

Details

• Internal ID: dd557fda-a0a8-48d8-956a-191fe675a742
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (2S,3R,4aS,9aS,10S)-2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3CC(C(CC3C2O)O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)[C@H]3C[C@@H]([C@@H](C[C@@H]3[C@@H]2O)O)O
• InChI: InChI=1S/C15H18O5/c1-6-2-9-13(12(18)3-6)15(20)8-5-11(17)10(16)4-7(8)14(9)19/h2-3,7-8,10-11,14,16-19H,4-5H2,1H3/t7-,8-,10+,11-,14-/m0/s1
• InChI Key: XNERQQPKUBHQGD-PGTQOVHRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.68
• 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	+	0.9877	98.77%
Caco-2	-	0.8194	81.94%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8156	81.56%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.8946	89.46%
OATP1B3 inhibitior	+	0.9739	97.39%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9456	94.56%
P-glycoprotein inhibitior	-	0.9642	96.42%
P-glycoprotein substrate	-	0.9076	90.76%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.5800	58.00%
CYP2D6 substrate	-	0.8098	80.98%
CYP3A4 inhibition	-	0.7591	75.91%
CYP2C9 inhibition	-	0.8363	83.63%
CYP2C19 inhibition	-	0.7929	79.29%
CYP2D6 inhibition	-	0.8591	85.91%
CYP1A2 inhibition	+	0.8018	80.18%
CYP2C8 inhibition	-	0.8937	89.37%
CYP inhibitory promiscuity	-	0.9219	92.19%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.4807	48.07%
Eye corrosion	-	0.9819	98.19%
Eye irritation	-	0.8935	89.35%
Skin irritation	+	0.5825	58.25%
Skin corrosion	-	0.8377	83.77%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7828	78.28%
Micronuclear	+	0.5918	59.18%
Hepatotoxicity	+	0.7408	74.08%
skin sensitisation	-	0.5909	59.09%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6278	62.78%
Acute Oral Toxicity (c)	III	0.6572	65.72%
Estrogen receptor binding	+	0.6940	69.40%
Androgen receptor binding	+	0.7404	74.04%
Thyroid receptor binding	-	0.5513	55.13%
Glucocorticoid receptor binding	+	0.7477	74.77%
Aromatase binding	-	0.7577	75.77%
PPAR gamma	-	0.6405	64.05%
Honey bee toxicity	-	0.8774	87.74%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.9506	95.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.98%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.73%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.01%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.14%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.96%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.24%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.59%	91.19%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.35%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.56%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71551169
• LOTUS: LTS0207034
• wikiData: Q77519325