Salprzelactone

Details

• Internal ID: 58945a7f-09ab-4889-b639-88aafdf0cfb8
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (3R)-6-methyl-3-[(3S,4R)-4-methyl-2-oxooxolan-3-yl]-3H-benzo[g][2]benzofuran-1-one
• SMILES (Canonical): CC1COC(=O)C1C2C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2
• SMILES (Isomeric): C[C@H]1COC(=O)[C@@H]1[C@@H]2C3=C(C4=CC=CC(=C4C=C3)C)C(=O)O2
• InChI: InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(20)22-16(13)14-10(2)8-21-17(14)19/h3-7,10,14,16H,8H2,1-2H3/t10-,14-,16-/m0/s1
• InChI Key: GSNKNWJVXKWHRK-FSBGKCOPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₄
• Molecular Weight: 296.30 g/mol
• Exact Mass: 296.10485899 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9940	99.40%
Caco-2	+	0.8180	81.80%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7383	73.83%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9120	91.20%
OATP1B3 inhibitior	+	0.9297	92.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5958	59.58%
P-glycoprotein inhibitior	-	0.5052	50.52%
P-glycoprotein substrate	-	0.7213	72.13%
CYP3A4 substrate	+	0.5913	59.13%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.8893	88.93%
CYP3A4 inhibition	-	0.8532	85.32%
CYP2C9 inhibition	+	0.8638	86.38%
CYP2C19 inhibition	+	0.5854	58.54%
CYP2D6 inhibition	-	0.8953	89.53%
CYP1A2 inhibition	+	0.5817	58.17%
CYP2C8 inhibition	-	0.7879	78.79%
CYP inhibitory promiscuity	-	0.5351	53.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9243	92.43%
Carcinogenicity (trinary)	Non-required	0.5775	57.75%
Eye corrosion	-	0.9840	98.40%
Eye irritation	-	0.7839	78.39%
Skin irritation	-	0.7969	79.69%
Skin corrosion	-	0.9663	96.63%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4760	47.60%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.6181	61.81%
skin sensitisation	-	0.7732	77.32%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5368	53.68%
Acute Oral Toxicity (c)	III	0.5423	54.23%
Estrogen receptor binding	+	0.8667	86.67%
Androgen receptor binding	+	0.7317	73.17%
Thyroid receptor binding	-	0.6855	68.55%
Glucocorticoid receptor binding	+	0.6574	65.74%
Aromatase binding	-	0.5520	55.20%
PPAR gamma	-	0.7141	71.41%
Honey bee toxicity	-	0.8986	89.86%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9942	99.42%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.58%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.67%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.44%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.57%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.01%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.68%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	84.25%	94.73%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.40%	93.65%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%

Plants that contains it

• Amentotaxus yunnanensis
• Artemisia siversiana
• Deguelia hatschbachii
• Delphinium cyphoplectrum
• Dioscorea communis
• Euphorbia retusa
• Hemionitis artax
• Salvia przewalskii
• Stauntonia obovatifoliola
• Uvaria klaineana
• Vicia sativa

Cross-Links

• PubChem: 71816414
• NPASS: NPC241779