Violaceoid F

Details

• Internal ID: 4dd0d9f1-9aa7-4d59-92d0-32a227ff38ff
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (1S,5R,6S)-4-hept-1-enyl-5-hydroxy-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
• SMILES (Canonical): CCCCCC=CC1=C(C(=O)C2C(C1O)O2)CO
• SMILES (Isomeric): CCCCCC=CC1=C(C(=O)[C@@H]2[C@H]([C@@H]1O)O2)CO
• InChI: InChI=1S/C14H20O4/c1-2-3-4-5-6-7-9-10(8-15)12(17)14-13(18-14)11(9)16/h6-7,11,13-16H,2-5,8H2,1H3/t11-,13+,14-/m1/s1
• InChI Key: GTZSDAILXWXHGN-KWCYVHTRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 70.10 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9565	95.65%
Caco-2	-	0.5536	55.36%
Blood Brain Barrier	-	0.5072	50.72%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6022	60.22%
OATP2B1 inhibitior	-	0.8577	85.77%
OATP1B1 inhibitior	+	0.7804	78.04%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.6131	61.31%
BSEP inhibitior	-	0.9250	92.50%
P-glycoprotein inhibitior	-	0.9404	94.04%
P-glycoprotein substrate	-	0.8590	85.90%
CYP3A4 substrate	+	0.5252	52.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8614	86.14%
CYP3A4 inhibition	-	0.8432	84.32%
CYP2C9 inhibition	-	0.7848	78.48%
CYP2C19 inhibition	-	0.7314	73.14%
CYP2D6 inhibition	-	0.7998	79.98%
CYP1A2 inhibition	-	0.6858	68.58%
CYP2C8 inhibition	-	0.8519	85.19%
CYP inhibitory promiscuity	-	0.7000	70.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6169	61.69%
Eye corrosion	-	0.9759	97.59%
Eye irritation	-	0.9002	90.02%
Skin irritation	-	0.5557	55.57%
Skin corrosion	-	0.9325	93.25%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6118	61.18%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7211	72.11%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	+	0.5754	57.54%
Acute Oral Toxicity (c)	III	0.6120	61.20%
Estrogen receptor binding	+	0.5652	56.52%
Androgen receptor binding	-	0.6079	60.79%
Thyroid receptor binding	-	0.5633	56.33%
Glucocorticoid receptor binding	+	0.6772	67.72%
Aromatase binding	-	0.7685	76.85%
PPAR gamma	+	0.7499	74.99%
Honey bee toxicity	-	0.9667	96.67%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6212	62.12%
Fish aquatic toxicity	+	0.9386	93.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.81%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	93.09%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	89.73%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.87%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.80%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.06%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.75%	89.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.72%	92.08%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.02%	96.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.33%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.30%	99.23%
CHEMBL1781	P11387	DNA topoisomerase I	80.05%	97.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586704
• LOTUS: LTS0100444
• wikiData: Q77512634