(6Z,9Z)-octadeca-6,9-diene-1,18-diol

Details

• Internal ID: 9df8c051-2d24-4ba4-a26b-ad31272aed8d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
• IUPAC Name: (6Z,9Z)-octadeca-6,9-diene-1,18-diol
• SMILES (Canonical): C(CCCCO)CCCC=CCC=CCCCCCO
• SMILES (Isomeric): C(CCCCO)CCC/C=C\C/C=C\CCCCCO
• InChI: InChI=1S/C18H34O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20/h1-2,5,7,19-20H,3-4,6,8-18H2/b2-1-,7-5-
• InChI Key: MLYHCZZKHHLZSJ-PQZOIKATSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₄O₂
• Molecular Weight: 282.50 g/mol
• Exact Mass: 282.255880323 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 5.20
• Atomic LogP (AlogP): 4.76
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9548	95.48%
Caco-2	+	0.5836	58.36%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5314	53.14%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7706	77.06%
OATP1B3 inhibitior	+	0.9402	94.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7666	76.66%
P-glycoprotein inhibitior	-	0.8362	83.62%
P-glycoprotein substrate	-	0.9825	98.25%
CYP3A4 substrate	-	0.7142	71.42%
CYP2C9 substrate	-	0.8226	82.26%
CYP2D6 substrate	-	0.7156	71.56%
CYP3A4 inhibition	-	0.9565	95.65%
CYP2C9 inhibition	-	0.9076	90.76%
CYP2C19 inhibition	-	0.9380	93.80%
CYP2D6 inhibition	-	0.9635	96.35%
CYP1A2 inhibition	-	0.8274	82.74%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.9119	91.19%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6600	66.00%
Carcinogenicity (trinary)	Non-required	0.6273	62.73%
Eye corrosion	+	0.9523	95.23%
Eye irritation	+	0.9566	95.66%
Skin irritation	+	0.4932	49.32%
Skin corrosion	-	0.9451	94.51%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7285	72.85%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	-	0.6420	64.20%
skin sensitisation	+	0.6468	64.68%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.6285	62.85%
Acute Oral Toxicity (c)	III	0.9146	91.46%
Estrogen receptor binding	+	0.6708	67.08%
Androgen receptor binding	-	0.7836	78.36%
Thyroid receptor binding	+	0.6938	69.38%
Glucocorticoid receptor binding	-	0.5114	51.14%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7996	79.96%
Honey bee toxicity	-	0.9745	97.45%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6763	67.63%
Fish aquatic toxicity	-	0.7824	78.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	90.84%	99.17%
CHEMBL2885	P07451	Carbonic anhydrase III	85.62%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.83%	96.09%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	82.94%	92.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.93%	91.11%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 88608602
• LOTUS: LTS0248456
• wikiData: Q105167321