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6-[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

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 a95f76c6-9e08-4e5b-bd9f-580021eb6d1a
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 6-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H33N3O11/c1-12-21(34)23(36)25(38)29(42-12)41-11-19-22(35)24(37)26(39)30(44-19)43-13-6-7-14-15-8-9-33-27(20(15)31-18(14)10-13)32-17-5-3-2-4-16(17)28(33)40/h2-7,10,12,19,21-26,29-31,34-39H,8-9,11H2,1H3
InChI Key DNQCYAUQIUWPOA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H33N3O11
Molecular Weight 611.60 g/mol
Exact Mass 611.21150888 g/mol
Topological Polar Surface Area (TPSA) 207.00 Ų
XlogP -0.80
Atomic LogP (AlogP) -0.87
H-Bond Acceptor 13
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 6-[3,4,5-Trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7492 74.92%
Caco-2 - 0.8769 87.69%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5033 50.33%
OATP2B1 inhibitior - 0.8560 85.60%
OATP1B1 inhibitior + 0.8800 88.00%
OATP1B3 inhibitior + 0.9346 93.46%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9152 91.52%
P-glycoprotein inhibitior + 0.6057 60.57%
P-glycoprotein substrate - 0.6502 65.02%
CYP3A4 substrate + 0.6921 69.21%
CYP2C9 substrate - 0.7945 79.45%
CYP2D6 substrate - 0.8623 86.23%
CYP3A4 inhibition - 0.8158 81.58%
CYP2C9 inhibition - 0.7462 74.62%
CYP2C19 inhibition - 0.7530 75.30%
CYP2D6 inhibition - 0.7433 74.33%
CYP1A2 inhibition - 0.6675 66.75%
CYP2C8 inhibition + 0.6122 61.22%
CYP inhibitory promiscuity + 0.6775 67.75%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6270 62.70%
Eye corrosion - 0.9901 99.01%
Eye irritation - 0.9323 93.23%
Skin irritation - 0.8031 80.31%
Skin corrosion - 0.9468 94.68%
Ames mutagenesis - 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4167 41.67%
Micronuclear + 0.8800 88.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.8990 89.90%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.9202 92.02%
Acute Oral Toxicity (c) III 0.5555 55.55%
Estrogen receptor binding + 0.7755 77.55%
Androgen receptor binding + 0.5875 58.75%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.5829 58.29%
Aromatase binding + 0.5898 58.98%
PPAR gamma + 0.7360 73.60%
Honey bee toxicity - 0.8094 80.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.6696 66.96%

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
CHEMBL1951 P21397 Monoamine oxidase A 99.69% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.24% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.89% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.55% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.05% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.55% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.36% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.59% 99.23%
CHEMBL220 P22303 Acetylcholinesterase 93.32% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.59% 89.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 91.47% 91.71%
CHEMBL3714130 P46095 G-protein coupled receptor 6 90.90% 97.36%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.10% 85.14%
CHEMBL4208 P20618 Proteasome component C5 88.67% 90.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.09% 96.47%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.92% 93.40%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 86.03% 92.67%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.28% 96.39%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.79% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.89% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.26% 97.09%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.12% 80.33%
CHEMBL255 P29275 Adenosine A2b receptor 80.89% 98.59%

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.
Ranunculus ternatus

Cross-Links

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PubChem 73409887
LOTUS LTS0037271
wikiData Q104985692