Sphaerialactonam

Details

• Internal ID: 9ef4a245-2834-4a76-92bf-6bb65a3f4360
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (5R)-5-acetyl-1-[[(4S)-6,8-dihydroxy-4-methyl-3-methylidene-1-oxo-4H-isochromen-5-yl]methyl]pyrrolidin-2-one
• SMILES (Canonical): CC1C(=C)OC(=O)C2=C(C=C(C(=C12)CN3C(CCC3=O)C(=O)C)O)O
• SMILES (Isomeric): C[C@@H]1C(=C)OC(=O)C2=C(C=C(C(=C12)CN3[C@H](CCC3=O)C(=O)C)O)O
• InChI: InChI=1S/C18H19NO6/c1-8-10(3)25-18(24)17-14(22)6-13(21)11(16(8)17)7-19-12(9(2)20)4-5-15(19)23/h6,8,12,21-22H,3-5,7H2,1-2H3/t8-,12-/m1/s1
• InChI Key: IDUXYDXYBIDYKD-PRHODGIISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₉NO₆
• Molecular Weight: 345.30 g/mol
• Exact Mass: 345.12123733 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8590	85.90%
Caco-2	-	0.6054	60.54%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7455	74.55%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.8551	85.51%
OATP1B3 inhibitior	+	0.9138	91.38%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9654	96.54%
P-glycoprotein inhibitior	-	0.8654	86.54%
P-glycoprotein substrate	-	0.7439	74.39%
CYP3A4 substrate	+	0.6097	60.97%
CYP2C9 substrate	+	1.0000	100.00%
CYP2D6 substrate	-	0.8622	86.22%
CYP3A4 inhibition	-	0.7931	79.31%
CYP2C9 inhibition	-	0.8146	81.46%
CYP2C19 inhibition	-	0.6304	63.04%
CYP2D6 inhibition	-	0.9009	90.09%
CYP1A2 inhibition	-	0.7162	71.62%
CYP2C8 inhibition	-	0.5829	58.29%
CYP inhibitory promiscuity	-	0.7530	75.30%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5739	57.39%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9371	93.71%
Skin irritation	-	0.8052	80.52%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5008	50.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.8027	80.27%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5021	50.21%
skin sensitisation	-	0.8625	86.25%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	-	0.7699	76.99%
Acute Oral Toxicity (c)	III	0.6508	65.08%
Estrogen receptor binding	-	0.5816	58.16%
Androgen receptor binding	+	0.7098	70.98%
Thyroid receptor binding	-	0.5973	59.73%
Glucocorticoid receptor binding	+	0.7315	73.15%
Aromatase binding	-	0.5305	53.05%
PPAR gamma	+	0.6142	61.42%
Honey bee toxicity	-	0.8887	88.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9755	97.55%

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	98.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.89%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.34%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.02%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.84%	93.40%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.61%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.28%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.50%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.78%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.20%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591203
• LOTUS: LTS0043687
• wikiData: Q105111553