Curvulone C

Details

• Internal ID: 0ee72fb0-bee0-43e5-a179-cf356b84309c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[3,5-dihydroxy-2-[2-[(2S,6S)-6-methyloxan-2-yl]acetyl]phenyl]acetic acid
• SMILES (Canonical): CC1CCCC(O1)CC(=O)C2=C(C=C(C=C2O)O)CC(=O)O
• SMILES (Isomeric): C[C@H]1CCC[C@H](O1)CC(=O)C2=C(C=C(C=C2O)O)CC(=O)O
• InChI: InChI=1S/C16H20O6/c1-9-3-2-4-12(22-9)8-14(19)16-10(6-15(20)21)5-11(17)7-13(16)18/h5,7,9,12,17-18H,2-4,6,8H2,1H3,(H,20,21)/t9-,12-/m0/s1
• InChI Key: BCJSPKWHOSGEDE-CABZTGNLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7768	77.68%
Caco-2	+	0.5842	58.42%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8374	83.74%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8226	82.26%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8611	86.11%
P-glycoprotein inhibitior	-	0.8841	88.41%
P-glycoprotein substrate	-	0.8425	84.25%
CYP3A4 substrate	-	0.5112	51.12%
CYP2C9 substrate	+	0.5940	59.40%
CYP2D6 substrate	-	0.8794	87.94%
CYP3A4 inhibition	+	0.7464	74.64%
CYP2C9 inhibition	-	0.7601	76.01%
CYP2C19 inhibition	-	0.7895	78.95%
CYP2D6 inhibition	-	0.8878	88.78%
CYP1A2 inhibition	-	0.7412	74.12%
CYP2C8 inhibition	-	0.7195	71.95%
CYP inhibitory promiscuity	-	0.8925	89.25%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9011	90.11%
Carcinogenicity (trinary)	Non-required	0.7768	77.68%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.6131	61.31%
Skin irritation	-	0.5826	58.26%
Skin corrosion	-	0.8769	87.69%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6579	65.79%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.6190	61.90%
skin sensitisation	-	0.8630	86.30%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7126	71.26%
Acute Oral Toxicity (c)	III	0.5042	50.42%
Estrogen receptor binding	+	0.6407	64.07%
Androgen receptor binding	+	0.5271	52.71%
Thyroid receptor binding	-	0.5528	55.28%
Glucocorticoid receptor binding	+	0.8142	81.42%
Aromatase binding	+	0.5411	54.11%
PPAR gamma	+	0.8766	87.66%
Honey bee toxicity	-	0.9516	95.16%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9819	98.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.58%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.73%	96.09%
CHEMBL4208	P20618	Proteasome component C5	89.57%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	87.01%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.94%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.44%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.13%	93.40%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.17%	97.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.23%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590522
• LOTUS: LTS0025667
• wikiData: Q105100473