Plastatin

Details

• Internal ID: dab702da-1725-4704-98e5-0552d09ebf29
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (3R)-8-[(3R)-7-amino-6,10-dihydroxy-3-methyl-1,9-dioxo-3,4-dihydrobenzo[g]isochromen-8-ylidene]-10-hydroxy-3-methyl-3,4-dihydrobenzo[g]isochromene-1,6,7,9-tetrone
• InChI: InChI=1S/C28H19NO11/c1-7-3-9-5-11-15(22(32)13(9)27(37)39-7)24(34)17(19(29)20(11)30)18-25(35)16-12(21(31)26(18)36)6-10-4-8(2)40-28(38)14(10)23(16)33/h5-8,30,32-33H,3-4,29H2,1-2H3/t7-,8-/m1/s1
• InChI Key: RPHPBPNMLQDDKA-HTQZYQBOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₁₉NO₁₁
• Molecular Weight: 545.40 g/mol
• Exact Mass: 545.09581042 g/mol
• Topological Polar Surface Area (TPSA): 208.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 1.63
• H-Bond Acceptor: 12
• H-Bond Donor: 4
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7903	79.03%
Caco-2	-	0.8391	83.91%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5131	51.31%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8711	87.11%
OATP1B3 inhibitior	+	0.9577	95.77%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7534	75.34%
P-glycoprotein inhibitior	-	0.4452	44.52%
P-glycoprotein substrate	-	0.6633	66.33%
CYP3A4 substrate	+	0.5562	55.62%
CYP2C9 substrate	+	0.5936	59.36%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.8845	88.45%
CYP2C9 inhibition	-	0.5234	52.34%
CYP2C19 inhibition	-	0.5747	57.47%
CYP2D6 inhibition	-	0.8377	83.77%
CYP1A2 inhibition	-	0.7229	72.29%
CYP2C8 inhibition	-	0.8416	84.16%
CYP inhibitory promiscuity	-	0.6830	68.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4547	45.47%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.8284	82.84%
Skin irritation	-	0.7996	79.96%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7322	73.22%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8433	84.33%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.5793	57.93%
Acute Oral Toxicity (c)	III	0.5198	51.98%
Estrogen receptor binding	+	0.8350	83.50%
Androgen receptor binding	+	0.6589	65.89%
Thyroid receptor binding	-	0.5604	56.04%
Glucocorticoid receptor binding	+	0.7152	71.52%
Aromatase binding	+	0.6272	62.72%
PPAR gamma	+	0.6465	64.65%
Honey bee toxicity	-	0.8674	86.74%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9582	95.82%

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	98.36%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.47%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.45%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.38%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.82%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	86.24%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.05%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.76%	94.42%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.16%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101282737
• LOTUS: LTS0015945
• wikiData: Q105242686