5,17-Bis(hydroxymethyl)-15-methyl-12-phenyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol

Details

• Internal ID: 593e4f85-ab86-4196-a5b8-73f8916019c6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Hydroxyflavonoids > 7-hydroxyflavonoids
• IUPAC Name: 5,17-bis(hydroxymethyl)-15-methyl-12-phenyl-2,4,9,13-tetraoxatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),14(18),15-triene-6,7,16-triol
• InChI: InChI=1S/C23H26O9/c1-10-17(26)12(8-24)21-16-14(7-13(29-20(10)16)11-5-3-2-4-6-11)30-22-19(28)18(27)15(9-25)31-23(22)32-21/h2-6,13-15,18-19,22-28H,7-9H2,1H3
• InChI Key: RKHLARJOUBMHOH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₉
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.15768240 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 0.97
• H-Bond Acceptor: 9
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6057	60.57%
Caco-2	-	0.8301	83.01%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5462	54.62%
OATP2B1 inhibitior	-	0.7120	71.20%
OATP1B1 inhibitior	+	0.6982	69.82%
OATP1B3 inhibitior	+	0.9699	96.99%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.4876	48.76%
P-glycoprotein inhibitior	-	0.6523	65.23%
P-glycoprotein substrate	-	0.7164	71.64%
CYP3A4 substrate	+	0.5970	59.70%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7231	72.31%
CYP3A4 inhibition	-	0.9542	95.42%
CYP2C9 inhibition	-	0.9063	90.63%
CYP2C19 inhibition	-	0.8749	87.49%
CYP2D6 inhibition	-	0.9509	95.09%
CYP1A2 inhibition	-	0.9055	90.55%
CYP2C8 inhibition	+	0.6505	65.05%
CYP inhibitory promiscuity	-	0.7861	78.61%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6346	63.46%
Eye corrosion	-	0.9929	99.29%
Eye irritation	-	0.9622	96.22%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9475	94.75%
Ames mutagenesis	+	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6475	64.75%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8991	89.91%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.9112	91.12%
Acute Oral Toxicity (c)	III	0.4555	45.55%
Estrogen receptor binding	+	0.7382	73.82%
Androgen receptor binding	+	0.6245	62.45%
Thyroid receptor binding	+	0.6017	60.17%
Glucocorticoid receptor binding	+	0.5840	58.40%
Aromatase binding	+	0.6228	62.28%
PPAR gamma	+	0.7267	72.67%
Honey bee toxicity	-	0.8558	85.58%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.7574	75.74%

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	96.54%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.74%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.54%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.84%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.42%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.23%	96.61%
CHEMBL3401	O75469	Pregnane X receptor	83.23%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.58%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.81%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163039521
• LOTUS: LTS0173657
• wikiData: Q105238430