Stereumin K

Details

• Internal ID: 758543e7-0099-405a-b37d-94c7d53de9da
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: (1S,6R,8R,9S,13R)-6-hydroxy-4-(hydroxymethyl)-8,12-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-4,11-dien-3-one
• SMILES (Canonical): CC1CC(C2=C(C(=O)OC3C2C1CC=C3C)CO)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C2=C(C(=O)O[C@H]3[C@@H]2[C@H]1CC=C3C)CO)O
• InChI: InChI=1S/C15H20O4/c1-7-3-4-9-8(2)5-11(17)12-10(6-16)15(18)19-14(7)13(9)12/h3,8-9,11,13-14,16-17H,4-6H2,1-2H3/t8-,9+,11-,13-,14-/m1/s1
• InChI Key: RRXFQSCPSPQFIJ-NMVAGKLASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.18
• 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	+	0.9747	97.47%
Caco-2	+	0.6527	65.27%
Blood Brain Barrier	-	0.5072	50.72%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7064	70.64%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.9380	93.80%
OATP1B3 inhibitior	+	0.9570	95.70%
MATE1 inhibitior	-	0.8012	80.12%
OCT2 inhibitior	-	0.9317	93.17%
BSEP inhibitior	-	0.8381	83.81%
P-glycoprotein inhibitior	-	0.9254	92.54%
P-glycoprotein substrate	-	0.7317	73.17%
CYP3A4 substrate	+	0.5197	51.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8724	87.24%
CYP3A4 inhibition	+	0.5131	51.31%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.8620	86.20%
CYP2D6 inhibition	-	0.8698	86.98%
CYP1A2 inhibition	-	0.6128	61.28%
CYP2C8 inhibition	-	0.9189	91.89%
CYP inhibitory promiscuity	-	0.8492	84.92%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.9293	92.93%
Skin irritation	-	0.6354	63.54%
Skin corrosion	-	0.9570	95.70%
Ames mutagenesis	-	0.5837	58.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.7489	74.89%
Micronuclear	-	0.7300	73.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8621	86.21%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.6385	63.85%
Acute Oral Toxicity (c)	III	0.5000	50.00%
Estrogen receptor binding	-	0.7662	76.62%
Androgen receptor binding	+	0.5617	56.17%
Thyroid receptor binding	-	0.5866	58.66%
Glucocorticoid receptor binding	+	0.5381	53.81%
Aromatase binding	-	0.8272	82.72%
PPAR gamma	-	0.5693	56.93%
Honey bee toxicity	-	0.8251	82.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9659	96.59%

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	93.59%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.61%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.89%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.83%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.70%	94.73%
CHEMBL2581	P07339	Cathepsin D	85.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.92%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.15%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.93%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.93%	97.25%

Plants that contains it

• Cnidium monnieri
• Torilis japonica
• Ulmus davidiana var. japonica

Cross-Links

• PubChem: 102194670
• LOTUS: LTS0260087
• wikiData: Q105359628