Phomentrioloxin B

Details

• Internal ID: 8a67bda9-0495-4583-bd71-6772b742bfb3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: (4R,5R,6S)-4,6-dihydroxy-5-methoxy-2-(7-methyl-3-methylideneoct-6-en-1-ynyl)cyclohex-2-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/h6,10,14,16-18,20H,3,5,7H2,1-2,4H3/t14-,16-,17-/m1/s1
• InChI Key: JKVHMQFXNMEOSL-DJIMGWMZSA-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: 2.50
• 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	+	0.9417	94.17%
Caco-2	+	0.5621	56.21%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.7251	72.51%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8584	85.84%
OATP1B3 inhibitior	+	0.9270	92.70%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.7784	77.84%
P-glycoprotein inhibitior	-	0.7318	73.18%
P-glycoprotein substrate	-	0.8895	88.95%
CYP3A4 substrate	+	0.5411	54.11%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8511	85.11%
CYP3A4 inhibition	+	0.5092	50.92%
CYP2C9 inhibition	-	0.6030	60.30%
CYP2C19 inhibition	+	0.5108	51.08%
CYP2D6 inhibition	-	0.8136	81.36%
CYP1A2 inhibition	-	0.7458	74.58%
CYP2C8 inhibition	-	0.8238	82.38%
CYP inhibitory promiscuity	-	0.5903	59.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7894	78.94%
Carcinogenicity (trinary)	Non-required	0.7317	73.17%
Eye corrosion	-	0.9637	96.37%
Eye irritation	-	0.9158	91.58%
Skin irritation	-	0.6392	63.92%
Skin corrosion	-	0.9417	94.17%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6103	61.03%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.6115	61.15%
skin sensitisation	-	0.6092	60.92%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.5809	58.09%
Acute Oral Toxicity (c)	III	0.7050	70.50%
Estrogen receptor binding	+	0.6193	61.93%
Androgen receptor binding	-	0.5912	59.12%
Thyroid receptor binding	+	0.5152	51.52%
Glucocorticoid receptor binding	-	0.6488	64.88%
Aromatase binding	-	0.6404	64.04%
PPAR gamma	-	0.6159	61.59%
Honey bee toxicity	-	0.6857	68.57%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9326	93.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.34%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.26%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.56%	97.25%
CHEMBL4040	P28482	MAP kinase ERK2	85.06%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	84.23%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.20%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.18%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132551969
• LOTUS: LTS0083721
• wikiData: Q75068977