Soppiline C

Details

• Internal ID: b911f457-4da1-45ed-bf8d-fcb4e084f3c3
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (10Z,12E,14Z)-16-(3,5-dihydroxyphenyl)-2-ethylidenehexadeca-10,12,14-trienoic acid
• InChI: InChI=1S/C24H32O4/c1-2-21(24(27)28)16-14-12-10-8-6-4-3-5-7-9-11-13-15-20-17-22(25)19-23(26)18-20/h2-3,5,7,9,11,13,17-19,25-26H,4,6,8,10,12,14-16H2,1H3,(H,27,28)/b5-3-,9-7+,13-11-,21-2?
• InChI Key: KNXPXXWZSYPYFN-POAXRSFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂O₄
• Molecular Weight: 384.50 g/mol
• Exact Mass: 384.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.10
• Atomic LogP (AlogP): 6.07
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9702	97.02%
Caco-2	-	0.7259	72.59%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8730	87.30%
OATP2B1 inhibitior	-	0.8569	85.69%
OATP1B1 inhibitior	+	0.7557	75.57%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	+	0.7983	79.83%
P-glycoprotein inhibitior	+	0.7327	73.27%
P-glycoprotein substrate	-	0.8061	80.61%
CYP3A4 substrate	-	0.5358	53.58%
CYP2C9 substrate	-	0.5816	58.16%
CYP2D6 substrate	-	0.8882	88.82%
CYP3A4 inhibition	+	0.5184	51.84%
CYP2C9 inhibition	-	0.6131	61.31%
CYP2C19 inhibition	-	0.5239	52.39%
CYP2D6 inhibition	-	0.7872	78.72%
CYP1A2 inhibition	-	0.6153	61.53%
CYP2C8 inhibition	-	0.6480	64.80%
CYP inhibitory promiscuity	-	0.5483	54.83%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8607	86.07%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.8350	83.50%
Skin irritation	-	0.5934	59.34%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6535	65.35%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.4763	47.63%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6202	62.02%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	-	0.7655	76.55%
Acute Oral Toxicity (c)	III	0.6173	61.73%
Estrogen receptor binding	+	0.8093	80.93%
Androgen receptor binding	+	0.6108	61.08%
Thyroid receptor binding	+	0.5819	58.19%
Glucocorticoid receptor binding	+	0.8011	80.11%
Aromatase binding	+	0.7023	70.23%
PPAR gamma	+	0.7770	77.70%
Honey bee toxicity	-	0.9672	96.72%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9949	99.49%

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	97.35%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.80%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682270
• LOTUS: LTS0201241
• wikiData: Q105143655