3-(13,14-Dihydroxytetradec-11-enylidene)-4-hydroxy-5-methyloxolan-2-one

Details

• Internal ID: ba900a5c-a74b-4a32-bd1e-5948d7ea9490
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: 3-(13,14-dihydroxytetradec-11-enylidene)-4-hydroxy-5-methyloxolan-2-one
• SMILES (Canonical): CC1C(C(=CCCCCCCCCCC=CC(CO)O)C(=O)O1)O
• SMILES (Isomeric): CC1C(C(=CCCCCCCCCCC=CC(CO)O)C(=O)O1)O
• InChI: InChI=1S/C19H32O5/c1-15-18(22)17(19(23)24-15)13-11-9-7-5-3-2-4-6-8-10-12-16(21)14-20/h10,12-13,15-16,18,20-22H,2-9,11,14H2,1H3
• InChI Key: IBIKBKNWOCUBBK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₂O₅
• Molecular Weight: 340.50 g/mol
• Exact Mass: 340.22497412 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8406	84.06%
Caco-2	-	0.6079	60.79%
Blood Brain Barrier	+	0.5178	51.78%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8188	81.88%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8296	82.96%
OATP1B3 inhibitior	+	0.9653	96.53%
MATE1 inhibitior	-	0.8812	88.12%
OCT2 inhibitior	-	0.7042	70.42%
BSEP inhibitior	-	0.6611	66.11%
P-glycoprotein inhibitior	-	0.7828	78.28%
P-glycoprotein substrate	-	0.8354	83.54%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8692	86.92%
CYP3A4 inhibition	-	0.9616	96.16%
CYP2C9 inhibition	-	0.8989	89.89%
CYP2C19 inhibition	-	0.8519	85.19%
CYP2D6 inhibition	-	0.9109	91.09%
CYP1A2 inhibition	-	0.8069	80.69%
CYP2C8 inhibition	-	0.8989	89.89%
CYP inhibitory promiscuity	-	0.9461	94.61%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.7205	72.05%
Eye corrosion	-	0.9724	97.24%
Eye irritation	-	0.7829	78.29%
Skin irritation	-	0.6963	69.63%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7650	76.50%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9076	90.76%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7453	74.53%
Acute Oral Toxicity (c)	III	0.5947	59.47%
Estrogen receptor binding	+	0.6410	64.10%
Androgen receptor binding	-	0.6694	66.94%
Thyroid receptor binding	+	0.6297	62.97%
Glucocorticoid receptor binding	+	0.6292	62.92%
Aromatase binding	-	0.5954	59.54%
PPAR gamma	+	0.5705	57.05%
Honey bee toxicity	-	0.9119	91.19%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6136	61.36%
Fish aquatic toxicity	-	0.3843	38.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.15%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.93%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.37%	96.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.06%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.60%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.46%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	82.28%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.98%	93.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.90%	85.14%

Plants that contains it

• Litsea akoensis

Cross-Links

• PubChem: 74350113
• LOTUS: LTS0171630
• wikiData: Q105036517