Phomentrioloxin C

Details

• Internal ID: 2b801ece-3d98-4567-9284-2852740982e4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (2R,5R,6R)-2,5-dihydroxy-6-methoxy-3-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-3-en-1-one
• InChI: InChI=1S/C17H22O4/c1-11(2)6-5-7-12(3)8-9-13-10-14(18)17(21-4)16(20)15(13)19/h6,10,14-15,17-19H,3,5,7H2,1-2,4H3/t14-,15-,17-/m1/s1
• InChI Key: RCJFBFLKNJWIDL-BFYDXBDKSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₄
• Molecular Weight: 290.40 g/mol
• Exact Mass: 290.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	-	0.6398	63.98%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7864	78.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8683	86.83%
OATP1B3 inhibitior	+	0.9256	92.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.7863	78.63%
P-glycoprotein inhibitior	-	0.7276	72.76%
P-glycoprotein substrate	-	0.8700	87.00%
CYP3A4 substrate	+	0.5652	56.52%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8015	80.15%
CYP3A4 inhibition	-	0.6201	62.01%
CYP2C9 inhibition	-	0.6894	68.94%
CYP2C19 inhibition	-	0.5177	51.77%
CYP2D6 inhibition	-	0.8204	82.04%
CYP1A2 inhibition	-	0.7656	76.56%
CYP2C8 inhibition	-	0.7852	78.52%
CYP inhibitory promiscuity	-	0.6761	67.61%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7314	73.14%
Carcinogenicity (trinary)	Non-required	0.7164	71.64%
Eye corrosion	-	0.9581	95.81%
Eye irritation	-	0.9467	94.67%
Skin irritation	-	0.6312	63.12%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6102	61.02%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5401	54.01%
skin sensitisation	-	0.6054	60.54%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.7826	78.26%
Acute Oral Toxicity (c)	III	0.7181	71.81%
Estrogen receptor binding	+	0.7086	70.86%
Androgen receptor binding	-	0.5868	58.68%
Thyroid receptor binding	+	0.6412	64.12%
Glucocorticoid receptor binding	+	0.5418	54.18%
Aromatase binding	+	0.5326	53.26%
PPAR gamma	+	0.5376	53.76%
Honey bee toxicity	-	0.5142	51.42%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9451	94.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.19%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.44%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	90.93%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.57%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.28%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.45%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.33%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.30%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132551970
• LOTUS: LTS0139787
• wikiData: Q77420548