(1S,2S,5S,6R,7R,9R,10S)-10-hydroxy-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one

Details

• Internal ID: d4525a1a-d8db-46dd-9d07-bf2e213cd968
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals
• IUPAC Name: (1S,2S,5S,6R,7R,9R,10S)-10-hydroxy-1,2,5,7,9-pentamethyl-3,11,12-trioxatricyclo[5.3.1.12,6]dodecan-4-one
• InChI: InChI=1S/C14H22O5/c1-7-6-12(3)10-8(2)11(16)18-14(5,17-10)13(4,19-12)9(7)15/h7-10,15H,6H2,1-5H3/t7-,8+,9+,10-,12-,13+,14+/m1/s1
• InChI Key: AMZPOLFWIKSMLX-VTKLNUGRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂O₅
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9366	93.66%
Caco-2	+	0.5473	54.73%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6326	63.26%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9378	93.78%
OATP1B3 inhibitior	+	0.9317	93.17%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8882	88.82%
P-glycoprotein inhibitior	-	0.8356	83.56%
P-glycoprotein substrate	-	0.8134	81.34%
CYP3A4 substrate	+	0.5358	53.58%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8296	82.96%
CYP3A4 inhibition	-	0.8513	85.13%
CYP2C9 inhibition	-	0.9624	96.24%
CYP2C19 inhibition	-	0.9535	95.35%
CYP2D6 inhibition	-	0.9756	97.56%
CYP1A2 inhibition	-	0.7682	76.82%
CYP2C8 inhibition	-	0.9487	94.87%
CYP inhibitory promiscuity	-	0.9840	98.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5272	52.72%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.7826	78.26%
Skin irritation	-	0.6217	62.17%
Skin corrosion	-	0.8792	87.92%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7318	73.18%
Micronuclear	-	0.6200	62.00%
Hepatotoxicity	+	0.5262	52.62%
skin sensitisation	-	0.8189	81.89%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6288	62.88%
Acute Oral Toxicity (c)	III	0.6485	64.85%
Estrogen receptor binding	+	0.7221	72.21%
Androgen receptor binding	+	0.5994	59.94%
Thyroid receptor binding	+	0.5235	52.35%
Glucocorticoid receptor binding	+	0.5582	55.82%
Aromatase binding	+	0.6494	64.94%
PPAR gamma	-	0.5563	55.63%
Honey bee toxicity	-	0.9060	90.60%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.4288	42.88%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.03%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.92%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.39%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.84%	89.00%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.97%	96.61%
CHEMBL1871	P10275	Androgen Receptor	84.91%	96.43%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.09%	93.04%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.63%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.82%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	80.61%	91.49%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.30%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11054736
• LOTUS: LTS0039986
• wikiData: Q104915035