Citridone C

Details

• Internal ID: aab48f92-b245-4b01-9dc1-14f3f7f07e14
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: (2R)-3-hydroxy-2-[(R)-hydroxy(phenyl)methyl]-4-(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl)-1,2-dihydropyrrol-5-one
• InChI: InChI=1S/C19H21NO4/c1-10-9-19(3,17(23)11(10)2)13-16(22)14(20-18(13)24)15(21)12-7-5-4-6-8-12/h4-8,14-15,21-22H,9H2,1-3H3,(H,20,24)/t14-,15-,19?/m1/s1
• InChI Key: CRAKOWUCMGTDDN-YCQNMSHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₄
• Molecular Weight: 327.40 g/mol
• Exact Mass: 327.14705815 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.35
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9228	92.28%
Caco-2	+	0.6148	61.48%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5220	52.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9092	90.92%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5085	50.85%
P-glycoprotein inhibitior	-	0.7390	73.90%
P-glycoprotein substrate	-	0.6848	68.48%
CYP3A4 substrate	+	0.5738	57.38%
CYP2C9 substrate	-	0.5942	59.42%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.9231	92.31%
CYP2C9 inhibition	-	0.6439	64.39%
CYP2C19 inhibition	-	0.7100	71.00%
CYP2D6 inhibition	-	0.8996	89.96%
CYP1A2 inhibition	-	0.7539	75.39%
CYP2C8 inhibition	-	0.8174	81.74%
CYP inhibitory promiscuity	-	0.5827	58.27%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8111	81.11%
Carcinogenicity (trinary)	Non-required	0.5868	58.68%
Eye corrosion	-	0.9901	99.01%
Eye irritation	-	0.9823	98.23%
Skin irritation	-	0.7667	76.67%
Skin corrosion	-	0.9285	92.85%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4146	41.46%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8259	82.59%
Respiratory toxicity	+	0.6778	67.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.7268	72.68%
Acute Oral Toxicity (c)	III	0.4798	47.98%
Estrogen receptor binding	+	0.5478	54.78%
Androgen receptor binding	+	0.5979	59.79%
Thyroid receptor binding	+	0.5326	53.26%
Glucocorticoid receptor binding	+	0.5623	56.23%
Aromatase binding	-	0.6312	63.12%
PPAR gamma	-	0.6194	61.94%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.9324	93.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.88%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.03%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.44%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	91.31%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.65%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.31%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	88.13%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.60%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.35%	94.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.09%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.12%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.91%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.04%	93.99%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.30%	85.14%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	80.20%	95.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54687100
• LOTUS: LTS0225167
• wikiData: Q77377876