Moniliferanone C

Details

• Internal ID: 6cbd7c2d-72e7-4516-a8a4-7962f1029772
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (9Z,12Z,15Z)-1-(2,4,6-trihydroxyphenyl)octadeca-9,12,15-trien-1-one
• SMILES (Canonical): CCC=CCC=CCC=CCCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
• SMILES (Isomeric): CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)C1=C(C=C(C=C1O)O)O
• InChI: InChI=1S/C24H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(26)24-22(27)18-20(25)19-23(24)28/h3-4,6-7,9-10,18-19,25,27-28H,2,5,8,11-17H2,1H3/b4-3-,7-6-,10-9-
• InChI Key: AKARFZXNGWGWBV-PDBXOOCHSA-N
• Popularity: 1 reference 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: 7.20
• Atomic LogP (AlogP): 6.58
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 14

Synonyms

• CHEBI:210434
• (9Z,12Z,15Z)-1-(2,4,6-trihydroxyphenyl)octadeca-9,12,15-trien-1-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9697	96.97%
Caco-2	-	0.6785	67.85%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.8759	87.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6973	69.73%
OATP1B3 inhibitior	+	0.9677	96.77%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8338	83.38%
BSEP inhibitior	+	0.6731	67.31%
P-glycoprotein inhibitior	+	0.6878	68.78%
P-glycoprotein substrate	-	0.8624	86.24%
CYP3A4 substrate	-	0.5713	57.13%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8310	83.10%
CYP3A4 inhibition	+	0.7903	79.03%
CYP2C9 inhibition	+	0.5160	51.60%
CYP2C19 inhibition	+	0.6540	65.40%
CYP2D6 inhibition	-	0.7966	79.66%
CYP1A2 inhibition	+	0.6441	64.41%
CYP2C8 inhibition	-	0.6261	62.61%
CYP inhibitory promiscuity	+	0.6318	63.18%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8134	81.34%
Carcinogenicity (trinary)	Non-required	0.7416	74.16%
Eye corrosion	-	0.9531	95.31%
Eye irritation	-	0.7845	78.45%
Skin irritation	-	0.5261	52.61%
Skin corrosion	-	0.9051	90.51%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8208	82.08%
Micronuclear	-	0.7641	76.41%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	+	0.6965	69.65%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.5701	57.01%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.8018	80.18%
Acute Oral Toxicity (c)	III	0.7490	74.90%
Estrogen receptor binding	+	0.8223	82.23%
Androgen receptor binding	+	0.5841	58.41%
Thyroid receptor binding	+	0.5564	55.64%
Glucocorticoid receptor binding	+	0.6312	63.12%
Aromatase binding	+	0.5220	52.20%
PPAR gamma	+	0.7006	70.06%
Honey bee toxicity	-	0.9772	97.72%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.7000	70.00%
Fish aquatic toxicity	+	0.9809	98.09%

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	97.52%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.99%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.12%	91.11%
CHEMBL4208	P20618	Proteasome component C5	86.67%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.37%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.76%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.38%	89.00%
CHEMBL1781	P11387	DNA topoisomerase I	80.46%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122217533
• LOTUS: LTS0153855
• wikiData: Q104913504