(Z,9S)-octadec-12-ene-1,9,18-triol

Details

• Internal ID: 795e2656-5aee-49c1-9588-ada16ec3316d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (Z,9S)-octadec-12-ene-1,9,18-triol
• SMILES (Canonical): C(CCCCO)CCCC(CCC=CCCCCCO)O
• SMILES (Isomeric): C(CCCCO)CCC[C@@H](CC/C=C\CCCCCO)O
• InChI: InChI=1S/C18H36O3/c19-16-12-8-4-1-2-6-10-14-18(21)15-11-7-3-5-9-13-17-20/h2,6,18-21H,1,3-5,7-17H2/b6-2-/t18-/m1/s1
• InChI Key: HDMPRVPFPXXMCE-VGLFAYCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₆O₃
• Molecular Weight: 300.50 g/mol
• Exact Mass: 300.26644501 g/mol
• Topological Polar Surface Area (TPSA): 60.70 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 3.96
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 16

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9379	93.79%
Caco-2	-	0.5816	58.16%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7622	76.22%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9510	95.10%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6628	66.28%
P-glycoprotein inhibitior	-	0.8655	86.55%
P-glycoprotein substrate	-	0.9371	93.71%
CYP3A4 substrate	-	0.6367	63.67%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7110	71.10%
CYP3A4 inhibition	-	0.9405	94.05%
CYP2C9 inhibition	-	0.9137	91.37%
CYP2C19 inhibition	-	0.8998	89.98%
CYP2D6 inhibition	-	0.9518	95.18%
CYP1A2 inhibition	-	0.8814	88.14%
CYP2C8 inhibition	-	0.9536	95.36%
CYP inhibitory promiscuity	-	0.8931	89.31%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7300	73.00%
Carcinogenicity (trinary)	Non-required	0.6702	67.02%
Eye corrosion	+	0.7296	72.96%
Eye irritation	+	0.7737	77.37%
Skin irritation	-	0.6979	69.79%
Skin corrosion	-	0.9366	93.66%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7176	71.76%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6443	64.43%
skin sensitisation	-	0.6355	63.55%
Respiratory toxicity	-	0.7111	71.11%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.5854	58.54%
Acute Oral Toxicity (c)	III	0.6456	64.56%
Estrogen receptor binding	+	0.6785	67.85%
Androgen receptor binding	-	0.7405	74.05%
Thyroid receptor binding	+	0.6359	63.59%
Glucocorticoid receptor binding	-	0.4929	49.29%
Aromatase binding	-	0.6177	61.77%
PPAR gamma	+	0.7508	75.08%
Honey bee toxicity	-	0.9181	91.81%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.7293	72.93%
Fish aquatic toxicity	-	0.8152	81.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.72%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	89.10%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.77%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	87.72%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.29%	91.11%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.11%	92.86%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.53%	94.66%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 163104249
• LOTUS: LTS0034192
• wikiData: Q105026426