(4S,5R)-Solerol

Details

• Internal ID: 8272684d-a672-413e-85e4-ef2ed0971d6c
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: (5S)-5-[(1R)-1-hydroxyethyl]oxolan-2-one
• SMILES (Canonical): CC(C1CCC(=O)O1)O
• SMILES (Isomeric): C[C@H]([C@@H]1CCC(=O)O1)O
• InChI: InChI=1S/C6H10O3/c1-4(7)5-2-3-6(8)9-5/h4-5,7H,2-3H2,1H3/t4-,5+/m1/s1
• InChI Key: KBLZKAKKJPDYKJ-UHNVWZDZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₀O₃
• Molecular Weight: 130.14 g/mol
• Exact Mass: 130.062994177 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 0.07
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• DTXSID701018184
• rel-(5S)-Dihydro-5-[(1R)-1-hydroxyethyl]-2(3H)-furanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9723	97.23%
Caco-2	-	0.7252	72.52%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7950	79.50%
OATP2B1 inhibitior	-	0.8484	84.84%
OATP1B1 inhibitior	+	0.9505	95.05%
OATP1B3 inhibitior	+	0.9429	94.29%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.9637	96.37%
P-glycoprotein inhibitior	-	0.9799	97.99%
P-glycoprotein substrate	-	0.9655	96.55%
CYP3A4 substrate	-	0.6629	66.29%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.9730	97.30%
CYP2C9 inhibition	-	0.9162	91.62%
CYP2C19 inhibition	-	0.8743	87.43%
CYP2D6 inhibition	-	0.9681	96.81%
CYP1A2 inhibition	-	0.7839	78.39%
CYP2C8 inhibition	-	0.9973	99.73%
CYP inhibitory promiscuity	-	0.9717	97.17%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	+	0.5875	58.75%
Eye irritation	+	0.7122	71.22%
Skin irritation	+	0.7018	70.18%
Skin corrosion	+	0.7391	73.91%
Ames mutagenesis	-	0.8800	88.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8016	80.16%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6625	66.25%
skin sensitisation	-	0.8503	85.03%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.5831	58.31%
Acute Oral Toxicity (c)	III	0.6614	66.14%
Estrogen receptor binding	-	0.9249	92.49%
Androgen receptor binding	-	0.9236	92.36%
Thyroid receptor binding	-	0.8979	89.79%
Glucocorticoid receptor binding	-	0.8744	87.44%
Aromatase binding	-	0.9388	93.88%
PPAR gamma	-	0.8146	81.46%
Honey bee toxicity	-	0.9539	95.39%
Biodegradation	+	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	-	0.8083	80.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	90.43%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.61%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.57%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.57%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.13%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.03%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.95%	99.23%

Plants that contains it

• Vigna angularis

Cross-Links

• PubChem: 11040727
• NPASS: NPC15703
• LOTUS: LTS0049016
• wikiData: Q105138326