Phomalevone B

Details

• Internal ID: efa0b833-049f-4f7d-ae0c-16360cd1a7f3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenols
• IUPAC Name: [3-[3-(3,6-dihydroxy-2-methylbenzoyl)-2,4-dihydroxy-6-methylphenyl]-2,6-dihydroxy-4-methylphenyl]-(3,6-dihydroxy-2-methylphenyl)methanone
• InChI: InChI=1S/C30H26O10/c1-11-9-19(35)25(29(39)23-13(3)15(31)5-7-17(23)33)27(37)21(11)22-12(2)10-20(36)26(28(22)38)30(40)24-14(4)16(32)6-8-18(24)34/h5-10,31-38H,1-4H3
• InChI Key: QNGZXAWVLALWLX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₀
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.15259702 g/mol
• Topological Polar Surface Area (TPSA): 196.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.69
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

• CHEBI:68298
• CHEMBL1765415
• Q27136795
• (2,2',4,4'-tetrahydroxy-6,6'-dimethylbiphenyl-3,3'-diyl)bis[(3,6-dihydroxy-2-methylphenyl)methanone]

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9758	97.58%
Caco-2	-	0.7283	72.83%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.9144	91.44%
OATP2B1 inhibitior	+	0.5820	58.20%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	-	0.4290	42.90%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9371	93.71%
P-glycoprotein inhibitior	+	0.6023	60.23%
P-glycoprotein substrate	-	0.9389	93.89%
CYP3A4 substrate	-	0.6298	62.98%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.8289	82.89%
CYP3A4 inhibition	-	0.5582	55.82%
CYP2C9 inhibition	+	0.6557	65.57%
CYP2C19 inhibition	-	0.5606	56.06%
CYP2D6 inhibition	-	0.8386	83.86%
CYP1A2 inhibition	+	0.8127	81.27%
CYP2C8 inhibition	-	0.5720	57.20%
CYP inhibitory promiscuity	+	0.5665	56.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7130	71.30%
Carcinogenicity (trinary)	Non-required	0.7266	72.66%
Eye corrosion	-	0.9880	98.80%
Eye irritation	-	0.6863	68.63%
Skin irritation	-	0.7322	73.22%
Skin corrosion	-	0.8635	86.35%
Ames mutagenesis	-	0.5323	53.23%
Human Ether-a-go-go-Related Gene inhibition	+	0.8714	87.14%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8228	82.28%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6580	65.80%
Acute Oral Toxicity (c)	III	0.8270	82.70%
Estrogen receptor binding	+	0.8994	89.94%
Androgen receptor binding	+	0.7434	74.34%
Thyroid receptor binding	+	0.6217	62.17%
Glucocorticoid receptor binding	+	0.7452	74.52%
Aromatase binding	+	0.5743	57.43%
PPAR gamma	+	0.7414	74.14%
Honey bee toxicity	-	0.9830	98.30%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9910	99.10%

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	96.37%	91.11%
CHEMBL4208	P20618	Proteasome component C5	88.91%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.28%	99.15%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.86%	93.65%
CHEMBL3194	P02766	Transthyretin	86.28%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.75%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.46%	89.00%
CHEMBL2581	P07339	Cathepsin D	83.40%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.11%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	80.48%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52937280
• LOTUS: LTS0021870
• wikiData: Q27136795