Phayomphenol B2

Details

• Internal ID: a2bb8a67-7ca1-4114-8756-59e99076c890
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S,4S)-3-acetyl-4-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C17H14O7/c1-7(18)16-14(8-2-3-11(20)12(21)4-8)15-10(17(23)24-16)5-9(19)6-13(15)22/h2-6,14,16,19-22H,1H3/t14-,16+/m0/s1
• InChI Key: GQZNTVVDWGNHRK-GOEBONIOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₇
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.07395278 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.77
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 2

Synonyms

• RefChem:172449
• (3S,4S)-3-acetyl-4-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydroisochromen-1-one
• CHEMBL1939273
• BDBM50362638

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7981	79.81%
Caco-2	-	0.8825	88.25%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6754	67.54%
OATP2B1 inhibitior	-	0.5719	57.19%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6397	63.97%
P-glycoprotein inhibitior	-	0.8488	84.88%
P-glycoprotein substrate	-	0.9372	93.72%
CYP3A4 substrate	+	0.5249	52.49%
CYP2C9 substrate	-	0.5824	58.24%
CYP2D6 substrate	-	0.8716	87.16%
CYP3A4 inhibition	-	0.8240	82.40%
CYP2C9 inhibition	-	0.7821	78.21%
CYP2C19 inhibition	-	0.9557	95.57%
CYP2D6 inhibition	-	0.9733	97.33%
CYP1A2 inhibition	-	0.5688	56.88%
CYP2C8 inhibition	+	0.4592	45.92%
CYP inhibitory promiscuity	-	0.8394	83.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6929	69.29%
Eye corrosion	-	0.9926	99.26%
Eye irritation	+	0.6281	62.81%
Skin irritation	-	0.5625	56.25%
Skin corrosion	-	0.8821	88.21%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7212	72.12%
Micronuclear	+	0.9200	92.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6088	60.88%
Acute Oral Toxicity (c)	II	0.4715	47.15%
Estrogen receptor binding	+	0.7329	73.29%
Androgen receptor binding	+	0.7507	75.07%
Thyroid receptor binding	-	0.5263	52.63%
Glucocorticoid receptor binding	+	0.8415	84.15%
Aromatase binding	-	0.5904	59.04%
PPAR gamma	+	0.6444	64.44%
Honey bee toxicity	-	0.8994	89.94%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9648	96.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.17%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.58%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.70%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.96%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.78%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.30%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.98%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%

Plants that contains it

• Anthoshorea roxburghii

Cross-Links

• PubChem: 57390164
• LOTUS: LTS0091040
• wikiData: Q105015628