Roseopurpurin A

Details

• Internal ID: 8a3c86e0-89e0-4695-b6c3-d083cc7b3551
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: 2-[(1R,5R,6S)-4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl]oxy-4-hydroxy-3,6-dimethylbenzoic acid
• InChI: InChI=1S/C18H22O8/c1-7-6-10(19)8(2)14(11(7)17(23)24)26-16-13(21)9(3)12(20)15(22)18(16,4)25-5/h6,15-16,19-20,22H,1-5H3,(H,23,24)/t15-,16+,18+/m1/s1
• InChI Key: OFAIPEZAGBTTCZ-RYRKJORJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₈
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.13146766 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 1.64
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9738	97.38%
Caco-2	+	0.5280	52.80%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8183	81.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8895	88.95%
OATP1B3 inhibitior	+	0.9039	90.39%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8477	84.77%
P-glycoprotein inhibitior	-	0.8044	80.44%
P-glycoprotein substrate	-	0.8584	85.84%
CYP3A4 substrate	+	0.5634	56.34%
CYP2C9 substrate	-	0.8069	80.69%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.8715	87.15%
CYP2C9 inhibition	-	0.7761	77.61%
CYP2C19 inhibition	-	0.6261	62.61%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.6346	63.46%
CYP2C8 inhibition	+	0.5000	50.00%
CYP inhibitory promiscuity	-	0.7760	77.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7851	78.51%
Carcinogenicity (trinary)	Non-required	0.5662	56.62%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.6274	62.74%
Skin irritation	-	0.7018	70.18%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6230	62.30%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5785	57.85%
skin sensitisation	-	0.7040	70.40%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6871	68.71%
Acute Oral Toxicity (c)	III	0.4729	47.29%
Estrogen receptor binding	+	0.7238	72.38%
Androgen receptor binding	+	0.6248	62.48%
Thyroid receptor binding	-	0.4945	49.45%
Glucocorticoid receptor binding	-	0.4664	46.64%
Aromatase binding	-	0.6371	63.71%
PPAR gamma	+	0.5940	59.40%
Honey bee toxicity	-	0.8439	84.39%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9930	99.30%

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	96.99%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.96%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.46%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.22%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL1913	P09619	Platelet-derived growth factor receptor beta	84.31%	95.70%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.59%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.36%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	82.02%	91.19%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	81.60%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.57%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584276
• LOTUS: LTS0268139
• wikiData: Q77309989