Phomone B

Details

• Internal ID: d677586a-e699-4263-bf32-4dea93484bff
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-5,7-dihydroxy-3-[(2R,3S)-3-hydroxy-2-methylbutanoyl]-3,6-dimethyl-2-benzofuran-1-one
• InChI: InChI=1S/C15H18O6/c1-6(8(3)16)13(19)15(4)9-5-10(17)7(2)12(18)11(9)14(20)21-15/h5-6,8,16-18H,1-4H3/t6-,8+,15+/m1/s1
• InChI Key: WBSLDZNJMQPWTN-QUVQZYKMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₆
• Molecular Weight: 294.30 g/mol
• Exact Mass: 294.11033829 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.38
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9342	93.42%
Caco-2	+	0.6355	63.55%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6431	64.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.8576	85.76%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7842	78.42%
P-glycoprotein inhibitior	-	0.8775	87.75%
P-glycoprotein substrate	-	0.8889	88.89%
CYP3A4 substrate	+	0.5244	52.44%
CYP2C9 substrate	+	0.6296	62.96%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.9061	90.61%
CYP2C9 inhibition	-	0.8418	84.18%
CYP2C19 inhibition	-	0.9621	96.21%
CYP2D6 inhibition	-	0.9636	96.36%
CYP1A2 inhibition	-	0.6008	60.08%
CYP2C8 inhibition	-	0.7604	76.04%
CYP inhibitory promiscuity	-	0.8440	84.40%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.5355	53.55%
Eye corrosion	-	0.9658	96.58%
Eye irritation	-	0.6959	69.59%
Skin irritation	-	0.5655	56.55%
Skin corrosion	-	0.8490	84.90%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7098	70.98%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5373	53.73%
skin sensitisation	-	0.7601	76.01%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6659	66.59%
Acute Oral Toxicity (c)	III	0.5384	53.84%
Estrogen receptor binding	+	0.5515	55.15%
Androgen receptor binding	+	0.6041	60.41%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.6220	62.20%
Aromatase binding	-	0.5519	55.19%
PPAR gamma	-	0.5638	56.38%
Honey bee toxicity	-	0.9470	94.70%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9362	93.62%

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	98.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.29%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.57%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.31%	99.15%
CHEMBL4208	P20618	Proteasome component C5	91.82%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.64%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.64%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.52%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.60%	99.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.59%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.32%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682586
• LOTUS: LTS0060543
• wikiData: Q105301008