Rigidiusculamide A

Details

• Internal ID: 983513be-a9da-4e18-b285-03bd5119849e
• Taxonomy: Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids
• IUPAC Name: (3S,4S,5S)-3,4-dihydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidin-2-one
• InChI: InChI=1S/C13H17NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10-11,15-16,18H,7H2,1-2H3/t10-,11-,13-/m0/s1
• InChI Key: BRDPUVOBQMISIO-GVXVVHGQSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₄
• Molecular Weight: 251.28 g/mol
• Exact Mass: 251.11575802 g/mol
• Topological Polar Surface Area (TPSA): 81.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.11
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• CHEMBL1081412

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6332	63.32%
Caco-2	+	0.7334	73.34%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6717	67.17%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.9065	90.65%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.8667	86.67%
P-glycoprotein inhibitior	-	0.9709	97.09%
P-glycoprotein substrate	-	0.8017	80.17%
CYP3A4 substrate	+	0.5405	54.05%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7675	76.75%
CYP3A4 inhibition	-	0.9204	92.04%
CYP2C9 inhibition	-	0.8703	87.03%
CYP2C19 inhibition	-	0.8680	86.80%
CYP2D6 inhibition	-	0.8554	85.54%
CYP1A2 inhibition	-	0.8617	86.17%
CYP2C8 inhibition	-	0.8774	87.74%
CYP inhibitory promiscuity	-	0.8707	87.07%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6308	63.08%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9823	98.23%
Skin irritation	-	0.7628	76.28%
Skin corrosion	-	0.9207	92.07%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4657	46.57%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.5926	59.26%
skin sensitisation	-	0.8510	85.10%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6551	65.51%
Acute Oral Toxicity (c)	III	0.6340	63.40%
Estrogen receptor binding	+	0.6188	61.88%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6103	61.03%
Glucocorticoid receptor binding	+	0.6473	64.73%
Aromatase binding	+	0.7065	70.65%
PPAR gamma	-	0.5870	58.70%
Honey bee toxicity	-	0.8724	87.24%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5200	52.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.84%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.33%	93.10%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.16%	90.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.21%	94.45%
CHEMBL4208	P20618	Proteasome component C5	87.33%	90.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.74%	86.33%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.66%	90.08%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.75%	89.67%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.75%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.45%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44614019
• LOTUS: LTS0102813
• wikiData: Q77573490