Roseopurpurin G

Details

• Internal ID: d769cd43-7255-4c57-a714-ce9581b2dfa2
• Taxonomy: Phenylpropanoids and polyketides > Depsides and depsidones
• IUPAC Name: 2,3,9-trihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one
• SMILES (Canonical): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)O)C)C)O
• SMILES (Isomeric): CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)O)C)C)O
• InChI: InChI=1S/C17H16O6/c1-6-5-10(18)7(2)14-11(6)17(21)23-16-9(4)13(20)12(19)8(3)15(16)22-14/h5,18-20H,1-4H3
• InChI Key: WJJKSDLFZCULSJ-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.36
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• ACon1_001582
• NCGC00180356-01

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9360	93.60%
Caco-2	+	0.7581	75.81%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6829	68.29%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.6985	69.85%
OATP1B3 inhibitior	+	0.7916	79.16%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8511	85.11%
P-glycoprotein inhibitior	-	0.8636	86.36%
P-glycoprotein substrate	-	0.9791	97.91%
CYP3A4 substrate	-	0.6019	60.19%
CYP2C9 substrate	-	0.5959	59.59%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.9520	95.20%
CYP2C19 inhibition	-	0.9142	91.42%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.6024	60.24%
CYP2C8 inhibition	-	0.6953	69.53%
CYP inhibitory promiscuity	-	0.8816	88.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5795	57.95%
Eye corrosion	-	0.9888	98.88%
Eye irritation	+	0.9100	91.00%
Skin irritation	-	0.6128	61.28%
Skin corrosion	-	0.9490	94.90%
Ames mutagenesis	-	0.5064	50.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5728	57.28%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.6242	62.42%
skin sensitisation	-	0.8190	81.90%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6067	60.67%
Acute Oral Toxicity (c)	II	0.4443	44.43%
Estrogen receptor binding	+	0.7114	71.14%
Androgen receptor binding	+	0.5580	55.80%
Thyroid receptor binding	-	0.5458	54.58%
Glucocorticoid receptor binding	+	0.5943	59.43%
Aromatase binding	+	0.5435	54.35%
PPAR gamma	-	0.5207	52.07%
Honey bee toxicity	-	0.9699	96.99%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9794	97.94%

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	97.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	94.30%	94.73%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.33%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.69%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.07%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	87.59%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.78%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.88%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.35%	93.65%
CHEMBL4208	P20618	Proteasome component C5	80.22%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 24150635
• LOTUS: LTS0095736
• wikiData: Q77311043