Spiroacaciicolide C

Details

• Internal ID: a7bcee9d-c888-4163-a973-e26bcb26314b
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones > Alpha-hydroxy ketones
• IUPAC Name: 1-[(2S,4S,5S)-2,4-dihydroxy-8-(hydroxymethyl)-1,1-dimethylspiro[4.5]dec-8-en-4-yl]ethanone
• InChI: InChI=1S/C15H24O4/c1-10(17)15(19)8-12(18)13(2,3)14(15)6-4-11(9-16)5-7-14/h4,12,16,18-19H,5-9H2,1-3H3/t12-,14+,15+/m0/s1
• InChI Key: LMYQDJNTDDQNQR-NWANDNLSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₄O₄
• Molecular Weight: 268.35 g/mol
• Exact Mass: 268.16745924 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): 1.19
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	+	0.6202	62.02%
Blood Brain Barrier	+	0.7856	78.56%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7757	77.57%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9477	94.77%
OATP1B3 inhibitior	+	0.9251	92.51%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	+	0.6245	62.45%
BSEP inhibitior	-	0.5529	55.29%
P-glycoprotein inhibitior	-	0.9545	95.45%
P-glycoprotein substrate	-	0.7457	74.57%
CYP3A4 substrate	+	0.5838	58.38%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8207	82.07%
CYP3A4 inhibition	-	0.9461	94.61%
CYP2C9 inhibition	-	0.7272	72.72%
CYP2C19 inhibition	-	0.8791	87.91%
CYP2D6 inhibition	-	0.9195	91.95%
CYP1A2 inhibition	-	0.8977	89.77%
CYP2C8 inhibition	-	0.8080	80.80%
CYP inhibitory promiscuity	-	0.9275	92.75%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7080	70.80%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.7920	79.20%
Skin irritation	-	0.5326	53.26%
Skin corrosion	-	0.9629	96.29%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6366	63.66%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	-	0.6172	61.72%
skin sensitisation	-	0.7926	79.26%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.7784	77.84%
Acute Oral Toxicity (c)	III	0.6585	65.85%
Estrogen receptor binding	-	0.5582	55.82%
Androgen receptor binding	+	0.5806	58.06%
Thyroid receptor binding	-	0.5246	52.46%
Glucocorticoid receptor binding	-	0.4851	48.51%
Aromatase binding	-	0.5362	53.62%
PPAR gamma	-	0.5443	54.43%
Honey bee toxicity	-	0.8816	88.16%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.8882	88.82%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.16%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.39%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.37%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.34%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590773
• LOTUS: LTS0262687
• wikiData: Q105154196