Stereumin Q

Details

• Internal ID: 2b7f17db-23a5-4efc-8109-5735e3acc15c
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1R,6S,8S,9R,13S)-6-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-4,11-dien-3-one
• SMILES (Canonical): CC1CC(C2=C(C(=O)OC3C2C1CC=C3C)C)O
• SMILES (Isomeric): C[C@H]1C[C@@H](C2=C(C(=O)O[C@@H]3[C@H]2[C@@H]1CC=C3C)C)O
• InChI: InChI=1S/C15H20O3/c1-7-4-5-10-8(2)6-11(16)12-9(3)15(17)18-14(7)13(10)12/h4,8,10-11,13-14,16H,5-6H2,1-3H3/t8-,10+,11-,13-,14-/m0/s1
• InChI Key: MAGOGQMIRPDQQJ-WEQSKNGDSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.21
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9960	99.60%
Caco-2	+	0.8155	81.55%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5687	56.87%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9507	95.07%
OATP1B3 inhibitior	+	0.9801	98.01%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8986	89.86%
P-glycoprotein inhibitior	-	0.9140	91.40%
P-glycoprotein substrate	-	0.8298	82.98%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.7919	79.19%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.7414	74.14%
CYP2C9 inhibition	-	0.9416	94.16%
CYP2C19 inhibition	-	0.9198	91.98%
CYP2D6 inhibition	-	0.9374	93.74%
CYP1A2 inhibition	-	0.7809	78.09%
CYP2C8 inhibition	-	0.9438	94.38%
CYP inhibitory promiscuity	-	0.9365	93.65%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5305	53.05%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.8179	81.79%
Skin irritation	+	0.5485	54.85%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6125	61.25%
Micronuclear	-	0.6400	64.00%
Hepatotoxicity	+	0.6836	68.36%
skin sensitisation	-	0.6189	61.89%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6680	66.80%
Acute Oral Toxicity (c)	III	0.6484	64.84%
Estrogen receptor binding	-	0.6650	66.50%
Androgen receptor binding	+	0.5794	57.94%
Thyroid receptor binding	-	0.5974	59.74%
Glucocorticoid receptor binding	-	0.5811	58.11%
Aromatase binding	-	0.8481	84.81%
PPAR gamma	-	0.5783	57.83%
Honey bee toxicity	-	0.8040	80.40%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9620	96.20%

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	93.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.64%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.43%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.10%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.99%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	83.71%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.39%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.89%	93.56%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.41%	86.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583874
• LOTUS: LTS0257485
• wikiData: Q75068730