Chaetorcinol

Details

• Internal ID: db91adc2-b841-456a-9a8b-ac829df57c60
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (2Z,12Z,14E)-16-(3,5-dihydroxyphenyl)-2-ethylidenehexadeca-12,14-dienoic acid
• SMILES (Canonical): CC=C(CCCCCCCCCC=CC=CCC1=CC(=CC(=C1)O)O)C(=O)O
• SMILES (Isomeric): C/C=C(/CCCCCCCCC/C=C\C=C\CC1=CC(=CC(=C1)O)O)\C(=O)O
• InChI: InChI=1S/C24H34O4/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/h2,7,9,11,13,17-19,25-26H,3-6,8,10,12,14-16H2,1H3,(H,27,28)/b9-7-,13-11+,21-2-
• InChI Key: FTTCIXYIAKUQIU-NKZFWQJISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₄
• Molecular Weight: 386.50 g/mol
• Exact Mass: 386.24570956 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 7.50
• Atomic LogP (AlogP): 6.29
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 14

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	-	0.6986	69.86%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8730	87.30%
OATP2B1 inhibitior	-	0.8582	85.82%
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	+	0.7645	76.45%
P-glycoprotein inhibitior	+	0.6480	64.80%
P-glycoprotein substrate	-	0.8079	80.79%
CYP3A4 substrate	-	0.5450	54.50%
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	-	0.6618	66.18%
CYP inhibitory promiscuity	-	0.5483	54.83%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8607	86.07%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9706	97.06%
Eye irritation	-	0.7241	72.41%
Skin irritation	-	0.5934	59.34%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6676	66.76%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6000	60.00%
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	-	0.7827	78.27%
Acute Oral Toxicity (c)	III	0.6173	61.73%
Estrogen receptor binding	+	0.7640	76.40%
Androgen receptor binding	+	0.5815	58.15%
Thyroid receptor binding	+	0.6234	62.34%
Glucocorticoid receptor binding	+	0.7726	77.26%
Aromatase binding	+	0.7351	73.51%
PPAR gamma	+	0.6928	69.28%
Honey bee toxicity	-	0.9702	97.02%
Biodegradation	-	0.6750	67.50%
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	96.17%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.02%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.76%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.06%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.41%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.24%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	81.56%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101890879
• LOTUS: LTS0017338
• wikiData: Q75070279