Stearidonic acid

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	ccc272cf-1c41-4dee-ac02-aedf0b1753ec
Taxonomy	Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name	(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid
SMILES (Canonical)	CCC=CCC=CCC=CCC=CCCCCC(=O)O
SMILES (Isomeric)	CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O
InChI	InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10,12-13H,2,5,8,11,14-17H2,1H3,(H,19,20)/b4-3-,7-6-,10-9-,13-12-
InChI Key	JIWBIWFOSCKQMA-LTKCOYKYSA-N
Popularity	790 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₈O₂
Molecular Weight	276.40 g/mol
Exact Mass	276.208930132 g/mol
Topological Polar Surface Area (TPSA)	37.30 Å²
XlogP	5.20
Atomic LogP (AlogP)	5.44
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	12

Synonyms

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20290-75-9

Moroctic acid

(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoic acid

6,9,12,15-Octadecatetraenoic acid, (6Z,9Z,12Z,15Z)-

(6Z,9Z,12Z,15Z)-Octadecatetraenoic acid

6,9,12,15-Octadecatetraenoic acid

6Z,9Z,12Z,15Z-octadecatetraenoic acid

P4CEK3495O

111174-40-4

CHEBI:32389

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9923	99.23%
Caco-2	-	0.5129	51.29%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Plasma membrane	0.5044	50.44%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	-	0.5193	51.93%
OATP1B3 inhibitior	-	0.3406	34.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6604	66.04%
P-glycoprotein inhibitior	-	0.7718	77.18%
P-glycoprotein substrate	-	0.9624	96.24%
CYP3A4 substrate	-	0.6816	68.16%
CYP2C9 substrate	+	0.6276	62.76%
CYP2D6 substrate	-	0.8766	87.66%
CYP3A4 inhibition	-	0.9465	94.65%
CYP2C9 inhibition	-	0.8798	87.98%
CYP2C19 inhibition	-	0.9638	96.38%
CYP2D6 inhibition	-	0.9631	96.31%
CYP1A2 inhibition	+	0.6915	69.15%
CYP2C8 inhibition	-	0.9364	93.64%
CYP inhibitory promiscuity	-	0.9426	94.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6935	69.35%
Carcinogenicity (trinary)	Non-required	0.6373	63.73%
Eye corrosion	+	0.9371	93.71%
Eye irritation	+	0.7095	70.95%
Skin irritation	+	0.7676	76.76%
Skin corrosion	-	0.6260	62.60%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4578	45.78%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	+	0.8470	84.70%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.6531	65.31%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8775	87.75%
Acute Oral Toxicity (c)	IV	0.6387	63.87%
Estrogen receptor binding	+	0.6688	66.88%
Androgen receptor binding	-	0.9245	92.45%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6330	63.30%
Aromatase binding	+	0.5672	56.72%
PPAR gamma	+	0.8839	88.39%
Honey bee toxicity	-	0.9920	99.20%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8175	81.75%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	96.41%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.49%	98.95%
CHEMBL1781	P11387	DNA topoisomerase I	89.84%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	87.08%	90.17%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.97%	90.75%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.