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5,16,17,18,23,31-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

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 7ca02707-f7f3-4c6a-82fc-85ba4e279c13
Taxonomy Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
IUPAC Name 5,16,17,18,23,31-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
SMILES (Canonical) CC1=C(C2=C3C=C1OC4C(C(C(C(O4)COC(=O)C5=CC=CC(=C5O)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O
SMILES (Isomeric) CC1=C(C2=C3C=C1OC4C(C(C(C(O4)COC(=O)C5=CC=CC(=C5O)C6=C(C=CC(=C6)C(O3)CC2=O)O)O)O)O)O
InChI InChI=1S/C29H26O12/c1-11-18-9-20-22(23(11)32)17(31)8-19(39-20)12-5-6-16(30)15(7-12)13-3-2-4-14(24(13)33)28(37)38-10-21-25(34)26(35)27(36)29(40-18)41-21/h2-7,9,19,21,25-27,29-30,32-36H,8,10H2,1H3
InChI Key ZGRAFMJBVGBGRY-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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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

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39262-31-2
ZINC05410457
NSC-251250
5'-[7-(.BETA.-D-GLUCOPYRANOSYLOXY)-3,2'-DIHYDROXY[1,1'-BIPHENYL]-3-CARBOXYLIC ACID, INTRAMOL. 3,6'''-ESTER

2D Structure

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2D Structure of 5,16,17,18,23,31-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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5129 51.29%
Caco-2 - 0.9091 90.91%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.6422 64.22%
OATP2B1 inhibitior - 0.8360 83.60%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9775 97.75%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.9283 92.83%
P-glycoprotein inhibitior + 0.6051 60.51%
P-glycoprotein substrate + 0.5538 55.38%
CYP3A4 substrate + 0.6668 66.68%
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 + 0.5953 59.53%
CYP inhibitory promiscuity - 0.9655 96.55%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6842 68.42%
Eye corrosion - 0.9925 99.25%
Eye irritation - 0.9124 91.24%
Skin irritation - 0.7657 76.57%
Skin corrosion - 0.9277 92.77%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3899 38.99%
Micronuclear + 0.7233 72.33%
Hepatotoxicity - 0.6125 61.25%
skin sensitisation - 0.8877 88.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.6043 60.43%
Acute Oral Toxicity (c) III 0.4703 47.03%
Estrogen receptor binding + 0.8347 83.47%
Androgen receptor binding + 0.5550 55.50%
Thyroid receptor binding - 0.5567 55.67%
Glucocorticoid receptor binding + 0.5909 59.09%
Aromatase binding - 0.6019 60.19%
PPAR gamma + 0.6057 60.57%
Honey bee toxicity - 0.7748 77.48%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8925 89.25%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 98.66% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.53% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.18% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.64% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.30% 95.56%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.05% 99.23%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 93.96% 96.21%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.19% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.82% 99.15%
CHEMBL3401 O75469 Pregnane X receptor 91.48% 94.73%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 91.19% 94.80%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.31% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.12% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.40% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.28% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.22% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.98% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.91% 97.09%
CHEMBL2535 P11166 Glucose transporter 85.07% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.49% 94.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.49% 96.39%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.40% 96.38%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.78% 85.11%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.46% 95.48%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.27% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Leucothoe keiskei

Cross-Links

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PubChem 317807
LOTUS LTS0194551
wikiData Q105375383