8,11-Dihydroxyconiothyrinone

Details

• Internal ID: 33c1e259-91b8-4f67-88bd-bf4321a148a8
• Taxonomy: Benzenoids > Anthracenes
• IUPAC Name: (3S,4aS,9aS,10R)-3,5,8,10-tetrahydroxy-6-(hydroxymethyl)-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
• SMILES (Canonical): C1CC2C(CC1O)C(C3=C(C(=CC(=C3C2=O)O)CO)O)O
• SMILES (Isomeric): C1C[C@H]2[C@H](C[C@H]1O)[C@H](C3=C(C(=CC(=C3C2=O)O)CO)O)O
• InChI: InChI=1S/C15H18O6/c16-5-6-3-10(18)11-12(13(6)19)15(21)9-4-7(17)1-2-8(9)14(11)20/h3,7-9,15-19,21H,1-2,4-5H2/t7-,8-,9-,15+/m0/s1
• InChI Key: CTDHANWSAMTNKH-GKINPVFPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 118.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): 0.60
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 1

Synonyms

• CHEMBL4079846

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9807	98.07%
Caco-2	-	0.8238	82.38%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8347	83.47%
OATP2B1 inhibitior	-	0.7212	72.12%
OATP1B1 inhibitior	+	0.8817	88.17%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8792	87.92%
BSEP inhibitior	-	0.9627	96.27%
P-glycoprotein inhibitior	-	0.9527	95.27%
P-glycoprotein substrate	-	0.8174	81.74%
CYP3A4 substrate	+	0.5370	53.70%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7948	79.48%
CYP3A4 inhibition	-	0.5382	53.82%
CYP2C9 inhibition	-	0.7211	72.11%
CYP2C19 inhibition	-	0.5455	54.55%
CYP2D6 inhibition	-	0.7739	77.39%
CYP1A2 inhibition	+	0.7859	78.59%
CYP2C8 inhibition	-	0.7204	72.04%
CYP inhibitory promiscuity	-	0.7394	73.94%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.6217	62.17%
Skin irritation	-	0.6874	68.74%
Skin corrosion	-	0.9636	96.36%
Ames mutagenesis	+	0.5222	52.22%
Human Ether-a-go-go-Related Gene inhibition	-	0.7754	77.54%
Micronuclear	-	0.8141	81.41%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.7291	72.91%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7732	77.32%
Acute Oral Toxicity (c)	III	0.7399	73.99%
Estrogen receptor binding	+	0.8029	80.29%
Androgen receptor binding	+	0.7437	74.37%
Thyroid receptor binding	+	0.5892	58.92%
Glucocorticoid receptor binding	+	0.8598	85.98%
Aromatase binding	-	0.6249	62.49%
PPAR gamma	+	0.6833	68.33%
Honey bee toxicity	-	0.9049	90.49%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.8894	88.94%

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	99.35%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.45%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.39%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.94%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.27%	93.99%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.24%	99.15%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.59%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	82.00%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.47%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.05%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 137652407
• LOTUS: LTS0120325
• wikiData: Q104969731