Stereumin S

Details

• Internal ID: 3e0cbd77-70dd-47d8-b84a-946ecc2fe6a1
• Taxonomy: Organoheterocyclic compounds > Oxanes
• IUPAC Name: (1R,4R,5R,8S,9R,13R)-5-hydroxy-4-(hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]tridec-11-en-6-one
• SMILES (Canonical): CC1CC(=O)C2(C(COC3C2C1CC=C3C)CO)O
• SMILES (Isomeric): C[C@H]1CC(=O)[C@]2([C@@H](CO[C@@H]3[C@H]2[C@@H]1CC=C3C)CO)O
• InChI: InChI=1S/C15H22O4/c1-8-3-4-11-9(2)5-12(17)15(18)10(6-16)7-19-14(8)13(11)15/h3,9-11,13-14,16,18H,4-7H2,1-2H3/t9-,10+,11+,13+,14-,15-/m0/s1
• InChI Key: CBCYAVQSCOHMQS-WGTIWHRCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.92
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9019	90.19%
Caco-2	+	0.5194	51.94%
Blood Brain Barrier	+	0.5814	58.14%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7138	71.38%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8683	86.83%
BSEP inhibitior	-	0.8970	89.70%
P-glycoprotein inhibitior	-	0.9432	94.32%
P-glycoprotein substrate	-	0.7264	72.64%
CYP3A4 substrate	+	0.5603	56.03%
CYP2C9 substrate	-	0.8125	81.25%
CYP2D6 substrate	-	0.8136	81.36%
CYP3A4 inhibition	-	0.8966	89.66%
CYP2C9 inhibition	-	0.9162	91.62%
CYP2C19 inhibition	-	0.8595	85.95%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.8324	83.24%
CYP2C8 inhibition	-	0.8981	89.81%
CYP inhibitory promiscuity	-	0.8449	84.49%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6912	69.12%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.9820	98.20%
Skin irritation	-	0.7095	70.95%
Skin corrosion	-	0.9544	95.44%
Ames mutagenesis	+	0.5646	56.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7155	71.55%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5676	56.76%
skin sensitisation	-	0.8694	86.94%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	+	0.5634	56.34%
Acute Oral Toxicity (c)	III	0.5762	57.62%
Estrogen receptor binding	+	0.5962	59.62%
Androgen receptor binding	+	0.5981	59.81%
Thyroid receptor binding	-	0.5062	50.62%
Glucocorticoid receptor binding	+	0.6854	68.54%
Aromatase binding	-	0.7446	74.46%
PPAR gamma	-	0.7355	73.55%
Honey bee toxicity	-	0.8819	88.19%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9244	92.44%

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	96.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	95.33%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.04%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.67%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.63%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.80%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.15%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.45%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.43%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588133
• LOTUS: LTS0105533
• wikiData: Q104952228