3,5-Dihydro-3-oxo ML-236C

Details

• Internal ID: 3529c908-83bb-4485-a9f8-9bceca0825d6
• Taxonomy: Organoheterocyclic compounds > Lactones > Delta valerolactones
• IUPAC Name: (4R,6R)-6-[2-[(1R,2R,8aR)-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]ethyl]-4-hydroxyoxan-2-one
• SMILES (Canonical): CC1C(C2CCCCC2=CC1=O)CCC3CC(CC(=O)O3)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]2CCCCC2=CC1=O)CC[C@@H]3C[C@H](CC(=O)O3)O
• InChI: InChI=1S/C18H26O4/c1-11-15(7-6-14-9-13(19)10-18(21)22-14)16-5-3-2-4-12(16)8-17(11)20/h8,11,13-16,19H,2-7,9-10H2,1H3/t11-,13-,14-,15+,16+/m1/s1
• InChI Key: UXKPJFAFIVQXBC-XJBGLIRHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₆O₄
• Molecular Weight: 306.40 g/mol
• Exact Mass: 306.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.78
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9670	96.70%
Caco-2	+	0.5975	59.75%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7412	74.12%
OATP2B1 inhibitior	-	0.8594	85.94%
OATP1B1 inhibitior	+	0.8230	82.30%
OATP1B3 inhibitior	+	0.9702	97.02%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5551	55.51%
P-glycoprotein inhibitior	-	0.6811	68.11%
P-glycoprotein substrate	-	0.5812	58.12%
CYP3A4 substrate	+	0.5703	57.03%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8940	89.40%
CYP3A4 inhibition	-	0.5072	50.72%
CYP2C9 inhibition	-	0.9469	94.69%
CYP2C19 inhibition	-	0.9364	93.64%
CYP2D6 inhibition	-	0.9277	92.77%
CYP1A2 inhibition	-	0.7869	78.69%
CYP2C8 inhibition	-	0.5604	56.04%
CYP inhibitory promiscuity	-	0.9360	93.60%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6496	64.96%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8532	85.32%
Skin irritation	+	0.5319	53.19%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	-	0.6370	63.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4008	40.08%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	+	0.6626	66.26%
skin sensitisation	-	0.8047	80.47%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6876	68.76%
Acute Oral Toxicity (c)	III	0.5665	56.65%
Estrogen receptor binding	+	0.8304	83.04%
Androgen receptor binding	+	0.7348	73.48%
Thyroid receptor binding	-	0.6210	62.10%
Glucocorticoid receptor binding	+	0.6485	64.85%
Aromatase binding	-	0.6207	62.07%
PPAR gamma	-	0.5370	53.70%
Honey bee toxicity	-	0.8999	89.99%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.9589	95.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.85%	97.25%
CHEMBL2581	P07339	Cathepsin D	97.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.82%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.74%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.94%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.48%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.92%	100.00%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	83.67%	86.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.84%	100.00%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.67%	93.04%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.94%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	80.89%	97.79%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.24%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11174253
• LOTUS: LTS0250024
• wikiData: Q77386375