8-Hydroxy-5-(2-hydroxybutyl)-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione

Details

• Internal ID: b37713db-477f-4550-b7cf-624b88ffde39
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 8-hydroxy-5-(2-hydroxybutyl)-2,9,12-trimethyl-4,11,17-trioxabicyclo[12.2.1]heptadecane-3,10-dione
• InChI: InChI=1S/C21H36O7/c1-5-15(22)11-17-6-8-18(23)13(3)20(24)26-12(2)10-16-7-9-19(27-16)14(4)21(25)28-17/h12-19,22-23H,5-11H2,1-4H3
• InChI Key: HQBGZNNKSCTNKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₇
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.24610348 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.36
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9377	93.77%
Caco-2	+	0.5184	51.84%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6846	68.46%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8848	88.48%
OATP1B3 inhibitior	+	0.8806	88.06%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7250	72.50%
P-glycoprotein inhibitior	-	0.5381	53.81%
P-glycoprotein substrate	+	0.5695	56.95%
CYP3A4 substrate	+	0.5669	56.69%
CYP2C9 substrate	-	0.5918	59.18%
CYP2D6 substrate	-	0.8530	85.30%
CYP3A4 inhibition	-	0.5409	54.09%
CYP2C9 inhibition	-	0.9024	90.24%
CYP2C19 inhibition	-	0.8632	86.32%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.8472	84.72%
CYP2C8 inhibition	-	0.8563	85.63%
CYP inhibitory promiscuity	-	0.9829	98.29%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6700	67.00%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.8790	87.90%
Skin irritation	-	0.5834	58.34%
Skin corrosion	-	0.8864	88.64%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4143	41.43%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	+	0.6774	67.74%
skin sensitisation	-	0.9136	91.36%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5678	56.78%
Acute Oral Toxicity (c)	III	0.3584	35.84%
Estrogen receptor binding	+	0.8550	85.50%
Androgen receptor binding	+	0.5447	54.47%
Thyroid receptor binding	+	0.5649	56.49%
Glucocorticoid receptor binding	+	0.6445	64.45%
Aromatase binding	+	0.5182	51.82%
PPAR gamma	+	0.5376	53.76%
Honey bee toxicity	-	0.8468	84.68%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	+	0.9491	94.91%

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	97.64%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.46%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.36%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.65%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.92%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.27%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.89%	94.73%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	88.51%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.09%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.24%	96.95%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.04%	94.66%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.88%	95.89%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.69%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 74007477
• LOTUS: LTS0220678
• wikiData: Q104168226