5,10,16,17,18,23-Hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo[19.5.3.12,6.17,11.115,19.024,28]dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dione

Details

• Internal ID: 7d2bc931-2f92-4578-88f3-94c8c725e600
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,10,16,17,18,23-hexahydroxy-22-methyl-13,20,27,30-tetraoxahexacyclo[19.5.3.12,6.17,11.115,19.024,28]dotriaconta-2(32),3,5,7(31),8,10,21(29),22,24(28)-nonaene-12,25-dione
• InChI: InChI=1S/C29H26O12/c1-11-19-9-21-23(24(11)33)18(32)8-20(39-21)13-3-5-16(30)14(7-13)12-2-4-17(31)15(6-12)28(37)38-10-22-25(34)26(35)27(36)29(40-19)41-22/h2-7,9,20,22,25-27,29-31,33-36H,8,10H2,1H3
• InChI Key: MIOHHCVOLDOCCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₂₆O₁₂
• Molecular Weight: 566.50 g/mol
• Exact Mass: 566.14242626 g/mol
• Topological Polar Surface Area (TPSA): 192.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 0

Synonyms

• NSC-251249
• 5'-[7-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,4-DIHYDROXY[1,1'-BIPHENYL]-3-CARBOXYLIC ACID, INTRAMOL. 3,6'''-ESTER

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5129	51.29%
Caco-2	-	0.9067	90.67%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6422	64.22%
OATP2B1 inhibitior	-	0.8385	83.85%
OATP1B1 inhibitior	+	0.8761	87.61%
OATP1B3 inhibitior	+	0.9775	97.75%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9311	93.11%
P-glycoprotein inhibitior	+	0.6095	60.95%
P-glycoprotein substrate	-	0.5092	50.92%
CYP3A4 substrate	+	0.6679	66.79%
CYP2C9 substrate	-	0.6188	61.88%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.9450	94.50%
CYP2C9 inhibition	-	0.8960	89.60%
CYP2C19 inhibition	-	0.9241	92.41%
CYP2D6 inhibition	-	0.9578	95.78%
CYP1A2 inhibition	-	0.8472	84.72%
CYP2C8 inhibition	+	0.7148	71.48%
CYP inhibitory promiscuity	-	0.9655	96.55%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6842	68.42%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9157	91.57%
Skin irritation	-	0.7657	76.57%
Skin corrosion	-	0.9277	92.77%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6551	65.51%
Micronuclear	+	0.7233	72.33%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8877	88.77%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.6170	61.70%
Acute Oral Toxicity (c)	III	0.4703	47.03%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.5814	58.14%
Thyroid receptor binding	-	0.5351	53.51%
Glucocorticoid receptor binding	+	0.6033	60.33%
Aromatase binding	-	0.6186	61.86%
PPAR gamma	+	0.6106	61.06%
Honey bee toxicity	-	0.7419	74.19%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8925	89.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.71%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.41%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.72%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	95.06%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.02%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.92%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.30%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.84%	94.80%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.73%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.70%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.46%	100.00%
CHEMBL3438	Q05513	Protein kinase C zeta	88.42%	88.48%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.30%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	87.64%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.68%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.61%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.21%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.67%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.46%	91.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.84%	95.78%
CHEMBL4523377	Q86WV6	Stimulator of interferon genes protein	81.84%	95.48%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	80.73%	91.79%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.00%	85.11%

Plants that contains it

• Leucothoe keiskei

Cross-Links

• PubChem: 317806
• LOTUS: LTS0028393
• wikiData: Q105165134