2-[(1S,2S,3S,4S,6S,7S,8S)-4-hydroxy-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde

Details

• Internal ID: 82903b46-39a7-4251-8255-76031d7a77c1
• Taxonomy: Organoheterocyclic compounds > Lactones
• IUPAC Name: 2-[(1S,2S,3S,4S,6S,7S,8S)-4-hydroxy-2,3,6,7-tetramethyl-9-oxo-10,11-dioxatricyclo[6.2.1.02,6]undecan-8-yl]acetaldehyde
• InChI: InChI=1S/C15H22O5/c1-8-10(17)7-13(3)9(2)15(5-6-16)11(18)19-12(20-15)14(8,13)4/h6,8-10,12,17H,5,7H2,1-4H3/t8-,9+,10+,12-,13+,14-,15+/m1/s1
• InChI Key: YZAVUVDOBXZQNS-JLPLLFGXSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₅
• Molecular Weight: 282.33 g/mol
• Exact Mass: 282.14672380 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9511	95.11%
Caco-2	+	0.5456	54.56%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.5506	55.06%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8515	85.15%
OATP1B3 inhibitior	+	0.8684	86.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9279	92.79%
P-glycoprotein inhibitior	-	0.8744	87.44%
P-glycoprotein substrate	-	0.6994	69.94%
CYP3A4 substrate	+	0.5645	56.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8340	83.40%
CYP3A4 inhibition	-	0.8792	87.92%
CYP2C9 inhibition	-	0.9641	96.41%
CYP2C19 inhibition	-	0.9489	94.89%
CYP2D6 inhibition	-	0.9718	97.18%
CYP1A2 inhibition	-	0.8813	88.13%
CYP2C8 inhibition	-	0.9012	90.12%
CYP inhibitory promiscuity	-	0.9930	99.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6126	61.26%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9233	92.33%
Skin irritation	-	0.5637	56.37%
Skin corrosion	-	0.7688	76.88%
Ames mutagenesis	+	0.5446	54.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.7586	75.86%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5914	59.14%
skin sensitisation	-	0.8102	81.02%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.6623	66.23%
Acute Oral Toxicity (c)	III	0.4114	41.14%
Estrogen receptor binding	+	0.6806	68.06%
Androgen receptor binding	+	0.5750	57.50%
Thyroid receptor binding	-	0.6221	62.21%
Glucocorticoid receptor binding	-	0.6085	60.85%
Aromatase binding	-	0.4829	48.29%
PPAR gamma	-	0.5192	51.92%
Honey bee toxicity	-	0.8639	86.39%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7854	78.54%

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	94.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.79%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.61%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.14%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.17%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.95%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.62%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.25%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.07%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.76%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.68%	89.00%

Plants that contains it

• Porella cordaeana
• Porella platyphylla

Cross-Links

• PubChem: 14563790
• LOTUS: LTS0049404
• wikiData: Q105369095