CID 132521485

Details

• Internal ID: 099e8e47-2fbf-48d3-9bc6-32249428c349
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: [(1S,3R,4S,6S,7R,8S,8aR)-4,6-dihydroxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
• InChI: InChI=1S/C24H36O6/c1-5-13(2)24(28)30-20-11-14(3)23(27)18-12-19(25)15(4)17(22(18)20)10-9-16-7-6-8-21(26)29-16/h6,8,12-17,19-20,22-23,25,27H,5,7,9-11H2,1-4H3/t13-,14+,15+,16-,17-,19+,20-,22+,23-/m0/s1
• InChI Key: SUFMCVCPZXZQLY-RZAPNLABSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₆O₆
• Molecular Weight: 420.50 g/mol
• Exact Mass: 420.25118886 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• BDBM50191275

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9769	97.69%
Caco-2	-	0.5847	58.47%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.7414	74.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8195	81.95%
OATP1B3 inhibitior	+	0.8944	89.44%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.7673	76.73%
P-glycoprotein inhibitior	+	0.5814	58.14%
P-glycoprotein substrate	+	0.6178	61.78%
CYP3A4 substrate	+	0.6436	64.36%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9078	90.78%
CYP3A4 inhibition	+	0.7029	70.29%
CYP2C9 inhibition	-	0.8852	88.52%
CYP2C19 inhibition	-	0.8362	83.62%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	-	0.7439	74.39%
CYP2C8 inhibition	-	0.5715	57.15%
CYP inhibitory promiscuity	-	0.7487	74.87%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.7286	72.86%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.9587	95.87%
Skin irritation	-	0.5922	59.22%
Skin corrosion	-	0.9491	94.91%
Ames mutagenesis	-	0.6454	64.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4322	43.22%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.8177	81.77%
skin sensitisation	-	0.8219	82.19%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.7432	74.32%
Acute Oral Toxicity (c)	III	0.5267	52.67%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	+	0.6472	64.72%
Thyroid receptor binding	-	0.5967	59.67%
Glucocorticoid receptor binding	+	0.6910	69.10%
Aromatase binding	-	0.5226	52.26%
PPAR gamma	-	0.5627	56.27%
Honey bee toxicity	-	0.8026	80.26%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9956	99.56%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.82%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.22%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.90%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.71%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.28%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.13%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.77%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.93%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.35%	94.80%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132521485
• LOTUS: LTS0151592
• wikiData: Q105260870