Rocymosin B

Details

• Internal ID: d9fb025f-6b1c-402f-81ea-7db383daa7d9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides
• IUPAC Name: 3-hydroxy-3-(4-hydroxyphenyl)-1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
• InChI: InChI=1S/C21H24O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-16-7-12(24)5-6-13(16)15(26)8-14(25)10-1-3-11(23)4-2-10/h1-7,14,17-25,27-29H,8-9H2
• InChI Key: QDEYVZIVDAYDHY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₀
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.13694696 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: -0.50
• Atomic LogP (AlogP): -0.42
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 7

Synonyms

• LMPK12120582

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6716	67.16%
Caco-2	-	0.9217	92.17%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5790	57.90%
OATP2B1 inhibitior	-	0.5658	56.58%
OATP1B1 inhibitior	+	0.9006	90.06%
OATP1B3 inhibitior	+	0.8714	87.14%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.6659	66.59%
P-glycoprotein inhibitior	-	0.6981	69.81%
P-glycoprotein substrate	-	0.7974	79.74%
CYP3A4 substrate	+	0.5198	51.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8326	83.26%
CYP3A4 inhibition	-	0.8954	89.54%
CYP2C9 inhibition	-	0.9358	93.58%
CYP2C19 inhibition	-	0.9634	96.34%
CYP2D6 inhibition	-	0.9290	92.90%
CYP1A2 inhibition	-	0.9521	95.21%
CYP2C8 inhibition	+	0.4470	44.70%
CYP inhibitory promiscuity	-	0.8706	87.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.7485	74.85%
Eye corrosion	-	0.9952	99.52%
Eye irritation	-	0.8672	86.72%
Skin irritation	-	0.8143	81.43%
Skin corrosion	-	0.9692	96.92%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5629	56.29%
Micronuclear	+	0.5592	55.92%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8262	82.62%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6373	63.73%
Acute Oral Toxicity (c)	III	0.6965	69.65%
Estrogen receptor binding	+	0.5946	59.46%
Androgen receptor binding	-	0.5404	54.04%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.5500	55.00%
Aromatase binding	+	0.5299	52.99%
PPAR gamma	+	0.6651	66.51%
Honey bee toxicity	-	0.6421	64.21%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7850	78.50%
Fish aquatic toxicity	+	0.7210	72.10%

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.11%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.06%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.03%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.56%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	86.51%	94.73%
CHEMBL4208	P20618	Proteasome component C5	85.73%	90.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.34%	83.82%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.53%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.98%	89.00%
CHEMBL2535	P11166	Glucose transporter	82.42%	98.75%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.31%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.60%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.37%	82.50%

Plants that contains it

• Rosa indica

Cross-Links

• PubChem: 42607726
• LOTUS: LTS0264870
• wikiData: Q105218798