Haematommone

Details

• Internal ID: 3170124c-2bd5-4a7a-b46b-3d6580ed077a
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones > Hydroxyanthraquinones
• IUPAC Name: 2-acetyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione
• InChI: InChI=1S/C16H10O7/c1-5(17)11-10(20)4-8-13(15(11)22)16(23)12-7(14(8)21)2-6(18)3-9(12)19/h2-4,18-20,22H,1H3
• InChI Key: OVWIVSWXKVYPAG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₀O₇
• Molecular Weight: 314.25 g/mol
• Exact Mass: 314.04265265 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.49
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• RefChem:144987
• 2-acetyl-1,3,6,8-tetrahydroxyanthracene-9,10-dione
• SCHEMBL16225752
• CHEBI:144255

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	+	0.5989	59.89%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8166	81.66%
OATP2B1 inhibitior	-	0.6846	68.46%
OATP1B1 inhibitior	+	0.9021	90.21%
OATP1B3 inhibitior	+	0.9049	90.49%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9344	93.44%
P-glycoprotein inhibitior	-	0.9421	94.21%
P-glycoprotein substrate	-	0.9156	91.56%
CYP3A4 substrate	-	0.5251	52.51%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8347	83.47%
CYP3A4 inhibition	-	0.6739	67.39%
CYP2C9 inhibition	+	0.8938	89.38%
CYP2C19 inhibition	-	0.5883	58.83%
CYP2D6 inhibition	-	0.7409	74.09%
CYP1A2 inhibition	+	0.8733	87.33%
CYP2C8 inhibition	-	0.7188	71.88%
CYP inhibitory promiscuity	-	0.5562	55.62%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8296	82.96%
Carcinogenicity (trinary)	Non-required	0.6415	64.15%
Eye corrosion	-	0.9917	99.17%
Eye irritation	+	0.8414	84.14%
Skin irritation	+	0.6874	68.74%
Skin corrosion	-	0.7678	76.78%
Ames mutagenesis	-	0.6023	60.23%
Human Ether-a-go-go-Related Gene inhibition	-	0.7749	77.49%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.6607	66.07%
skin sensitisation	-	0.7400	74.00%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.6418	64.18%
Acute Oral Toxicity (c)	III	0.6504	65.04%
Estrogen receptor binding	+	0.7443	74.43%
Androgen receptor binding	-	0.5661	56.61%
Thyroid receptor binding	-	0.7186	71.86%
Glucocorticoid receptor binding	+	0.7819	78.19%
Aromatase binding	-	0.6696	66.96%
PPAR gamma	+	0.5613	56.13%
Honey bee toxicity	-	0.9405	94.05%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9854	98.54%

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	97.42%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.51%	89.00%
CHEMBL4208	P20618	Proteasome component C5	91.46%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.68%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.30%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.02%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.36%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	82.25%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	82.24%	91.19%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.24%	90.71%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.96%	96.12%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11066989
• LOTUS: LTS0055594
• wikiData: Q105201458