(1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2R)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione

Details

• Internal ID: e1b86f25-928a-4dd8-a3c9-8c3dcc5bbc67
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: (1S,2R)-1,5-dihydroxy-2,4-bis(hydroxymethyl)-1-[(2R,3R)-2-methyl-3-[(Z,2R)-pent-3-en-2-yl]oxiran-2-yl]nonane-3,7-dione
• InChI: InChI=1S/C19H32O7/c1-5-7-11(3)18-19(4,26-18)17(25)14(10-21)16(24)13(9-20)15(23)8-12(22)6-2/h5,7,11,13-15,17-18,20-21,23,25H,6,8-10H2,1-4H3/b7-5-/t11-,13?,14+,15?,17+,18-,19-/m1/s1
• InChI Key: SEOOELCVWMBGMD-CQHOQAOSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₇
• Molecular Weight: 372.50 g/mol
• Exact Mass: 372.21480336 g/mol
• Topological Polar Surface Area (TPSA): 128.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): 0.23
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7981	79.81%
Caco-2	-	0.7595	75.95%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6673	66.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8907	89.07%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.9812	98.12%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.6161	61.61%
P-glycoprotein inhibitior	-	0.6882	68.82%
P-glycoprotein substrate	-	0.7388	73.88%
CYP3A4 substrate	+	0.5713	57.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8263	82.63%
CYP3A4 inhibition	-	0.5561	55.61%
CYP2C9 inhibition	-	0.7795	77.95%
CYP2C19 inhibition	-	0.7547	75.47%
CYP2D6 inhibition	-	0.9057	90.57%
CYP1A2 inhibition	-	0.8238	82.38%
CYP2C8 inhibition	-	0.6962	69.62%
CYP inhibitory promiscuity	-	0.9288	92.88%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6974	69.74%
Eye corrosion	-	0.9766	97.66%
Eye irritation	-	0.9879	98.79%
Skin irritation	-	0.7485	74.85%
Skin corrosion	-	0.9502	95.02%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7846	78.46%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	-	0.5196	51.96%
skin sensitisation	-	0.8175	81.75%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6064	60.64%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.5511	55.11%
Acute Oral Toxicity (c)	III	0.5484	54.84%
Estrogen receptor binding	+	0.6976	69.76%
Androgen receptor binding	+	0.5731	57.31%
Thyroid receptor binding	+	0.5632	56.32%
Glucocorticoid receptor binding	+	0.6019	60.19%
Aromatase binding	-	0.5290	52.90%
PPAR gamma	+	0.5374	53.74%
Honey bee toxicity	-	0.8171	81.71%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7647	76.47%

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	96.87%	96.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.95%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.04%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.47%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.37%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	84.69%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	81.95%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.53%	89.00%
CHEMBL255	P29275	Adenosine A2b receptor	80.96%	98.59%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.41%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 100917959
• LOTUS: LTS0068469
• wikiData: Q105251380