Rishirilide C

Details

• Internal ID: 7de8cf42-fa0a-40a0-a2b2-58a9ea6674c5
• Taxonomy: Benzenoids > Anthracenes > Anthracenecarboxylic acids and derivatives > Anthracenecarboxylic acids
• IUPAC Name: (1R,2R,3R)-1,2,8,10-tetrahydroxy-3-methyl-1-(3-methylbutyl)-4-oxo-3H-anthracene-2-carboxylic acid
• InChI: InChI=1S/C21H24O7/c1-10(2)7-8-20(27)14-9-13-12(5-4-6-15(13)22)18(24)16(14)17(23)11(3)21(20,28)19(25)26/h4-6,9-11,22,24,27-28H,7-8H2,1-3H3,(H,25,26)/t11-,20+,21-/m0/s1
• InChI Key: CZCMNEIPHMQXSR-JPXSGTFLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₇
• Molecular Weight: 388.40 g/mol
• Exact Mass: 388.15220310 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.52
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9440	94.40%
Caco-2	-	0.6106	61.06%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6754	67.54%
OATP2B1 inhibitior	+	0.5755	57.55%
OATP1B1 inhibitior	+	0.8664	86.64%
OATP1B3 inhibitior	+	0.8605	86.05%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4584	45.84%
P-glycoprotein inhibitior	-	0.8353	83.53%
P-glycoprotein substrate	+	0.6706	67.06%
CYP3A4 substrate	+	0.6364	63.64%
CYP2C9 substrate	-	0.5860	58.60%
CYP2D6 substrate	-	0.8750	87.50%
CYP3A4 inhibition	-	0.8001	80.01%
CYP2C9 inhibition	-	0.8827	88.27%
CYP2C19 inhibition	-	0.9257	92.57%
CYP2D6 inhibition	-	0.9473	94.73%
CYP1A2 inhibition	-	0.5535	55.35%
CYP2C8 inhibition	-	0.7189	71.89%
CYP inhibitory promiscuity	-	0.9633	96.33%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6736	67.36%
Eye corrosion	-	0.9936	99.36%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.6359	63.59%
Skin corrosion	-	0.8885	88.85%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5735	57.35%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	-	0.5893	58.93%
skin sensitisation	-	0.8136	81.36%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8714	87.14%
Acute Oral Toxicity (c)	III	0.6997	69.97%
Estrogen receptor binding	+	0.6969	69.69%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	+	0.5478	54.78%
Glucocorticoid receptor binding	+	0.7469	74.69%
Aromatase binding	+	0.6765	67.65%
PPAR gamma	+	0.6501	65.01%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9941	99.41%

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	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.28%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.95%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.07%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL1907	P15144	Aminopeptidase N	91.99%	93.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.37%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.46%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	88.25%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.11%	94.45%
CHEMBL2535	P11166	Glucose transporter	86.34%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.40%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.84%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.03%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.28%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.14%	85.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 45359373
• LOTUS: LTS0248976
• wikiData: Q104972651