Anthrasesamone B

Details

• Internal ID: 7a4a7dc1-bf42-4f50-b6d6-de2250aa7b95
• Taxonomy: Benzenoids > Anthracenes > Anthraquinones
• IUPAC Name: 1,4-dihydroxy-2-(4-methylpent-3-enyl)anthracene-9,10-dione
• SMILES (Canonical): CC(=CCCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C
• SMILES (Isomeric): CC(=CCCC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O)C
• InChI: InChI=1S/C20H18O4/c1-11(2)6-5-7-12-10-15(21)16-17(18(12)22)20(24)14-9-4-3-8-13(14)19(16)23/h3-4,6,8-10,21-22H,5,7H2,1-2H3
• InChI Key: HYYBBHOZHJSIKO-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₄
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.12050905 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 3.77
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	-	0.5395	53.95%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8758	87.58%
OATP2B1 inhibitior	-	0.5697	56.97%
OATP1B1 inhibitior	+	0.8853	88.53%
OATP1B3 inhibitior	+	0.9090	90.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8287	82.87%
BSEP inhibitior	+	0.7010	70.10%
P-glycoprotein inhibitior	-	0.6951	69.51%
P-glycoprotein substrate	-	0.9046	90.46%
CYP3A4 substrate	-	0.5203	52.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7983	79.83%
CYP3A4 inhibition	-	0.8058	80.58%
CYP2C9 inhibition	+	0.8582	85.82%
CYP2C19 inhibition	+	0.5722	57.22%
CYP2D6 inhibition	-	0.6280	62.80%
CYP1A2 inhibition	+	0.8759	87.59%
CYP2C8 inhibition	-	0.8763	87.63%
CYP inhibitory promiscuity	+	0.7819	78.19%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8711	87.11%
Carcinogenicity (trinary)	Non-required	0.6696	66.96%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.4774	47.74%
Skin irritation	-	0.6958	69.58%
Skin corrosion	-	0.8780	87.80%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4096	40.96%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.6048	60.48%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4932	49.32%
Acute Oral Toxicity (c)	III	0.6422	64.22%
Estrogen receptor binding	+	0.7982	79.82%
Androgen receptor binding	+	0.6859	68.59%
Thyroid receptor binding	-	0.6343	63.43%
Glucocorticoid receptor binding	+	0.9147	91.47%
Aromatase binding	+	0.6454	64.54%
PPAR gamma	+	0.9371	93.71%
Honey bee toxicity	-	0.8390	83.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	1.0000	100.00%

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	99.38%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.06%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.63%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.05%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	90.60%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	89.12%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.20%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.19%	99.15%
CHEMBL308	P06493	Cyclin-dependent kinase 1	82.77%	91.73%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.64%	96.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.12%	99.17%

Plants that contains it

• Sesamum indicum

Cross-Links

• PubChem: 21576545
• NPASS: NPC302716
• LOTUS: LTS0143371
• wikiData: Q105035531