Decarestrictine M

Details

• Internal ID: b796c9f3-c080-44f2-acab-1c14d8b3464c
• Taxonomy: Organoheterocyclic compounds > Dioxepanes > 1,4-dioxepanes
• IUPAC Name: (8S)-8-hydroxy-2-(2-hydroxypropyl)-3,9-dioxabicyclo[4.2.1]nonan-4-one
• SMILES (Canonical): CC(CC1C2C(CC(O2)CC(=O)O1)O)O
• SMILES (Isomeric): CC(CC1C2[C@H](CC(O2)CC(=O)O1)O)O
• InChI: InChI=1S/C10H16O5/c1-5(11)2-8-10-7(12)3-6(14-10)4-9(13)15-8/h5-8,10-12H,2-4H2,1H3/t5?,6?,7-,8?,10?/m0/s1
• InChI Key: ACOYLHVUGSEGKA-YTFRGWMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₅
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.41
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9368	93.68%
Caco-2	-	0.6402	64.02%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5123	51.23%
OATP2B1 inhibitior	-	0.8549	85.49%
OATP1B1 inhibitior	+	0.9091	90.91%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9620	96.20%
P-glycoprotein inhibitior	-	0.9621	96.21%
P-glycoprotein substrate	-	0.8434	84.34%
CYP3A4 substrate	-	0.5385	53.85%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.9160	91.60%
CYP2C9 inhibition	-	0.9292	92.92%
CYP2C19 inhibition	-	0.8867	88.67%
CYP2D6 inhibition	-	0.9327	93.27%
CYP1A2 inhibition	-	0.8676	86.76%
CYP2C8 inhibition	-	0.9711	97.11%
CYP inhibitory promiscuity	-	0.9705	97.05%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5433	54.33%
Eye corrosion	-	0.9510	95.10%
Eye irritation	-	0.7890	78.90%
Skin irritation	-	0.7070	70.70%
Skin corrosion	-	0.8812	88.12%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8225	82.25%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.6308	63.08%
skin sensitisation	-	0.8562	85.62%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.5243	52.43%
Acute Oral Toxicity (c)	III	0.4460	44.60%
Estrogen receptor binding	-	0.7138	71.38%
Androgen receptor binding	-	0.7358	73.58%
Thyroid receptor binding	-	0.5424	54.24%
Glucocorticoid receptor binding	+	0.6586	65.86%
Aromatase binding	-	0.8007	80.07%
PPAR gamma	-	0.8410	84.10%
Honey bee toxicity	-	0.8736	87.36%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.5879	58.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.23%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.00%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.67%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.20%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	90.88%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	88.36%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.93%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.32%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.53%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.24%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.88%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.37%	89.00%
CHEMBL299	P17252	Protein kinase C alpha	81.07%	98.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587597
• LOTUS: LTS0270489
• wikiData: Q77570004