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Chrymutasin C

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 9d92fa5a-267b-4817-bedf-5a9a8d2e69b8
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
IUPAC Name 3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C39H43NO17/c1-11-9-10-16-20-18(11)36(49)55-32-19-15(27(44)22(21(20)32)23(40)28(16)45)7-6-8-17(19)54-38-34(29(46)24(41)12(2)52-38)57-39-35(30(47)25(42)13(3)53-39)56-37-31(48)33(50-5)26(43)14(4)51-37/h6-10,12-14,24-26,29-31,33-35,37-44,46-48H,1-5H3/t12-,13-,14-,24+,25+,26+,29+,30+,31-,33+,34-,35-,37-,38+,39-/m1/s1
InChI Key YKYXBUQMLKPOIE-UFVMVPLKSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C39H43NO17
Molecular Weight 797.80 g/mol
Exact Mass 797.25309890 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -0.45
H-Bond Acceptor 18
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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155232-80-7
5-Amino-10-((O-6-deoxy-3-O-methyl-alpha-D-galactopyranosyl-(1-2)-6-deoxy-alpha-D-galactopyranosyl-(1-2)-6-deoxy-beta-D-gala ctopyranosyl)oxy)-1-methyl-4H-benzo(2,3)phenanthro(4,5-bcd)pyran-4,6,12-trione
10-amino-3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,15-octaene-8,11,17-trione
3-[(2S,3R,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-10-imino-15-methyl-18-oxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-11,17-dione
4H-Benzo(2,3)phenanthro(4,5-bcd)pyran-4,6,12-trione, 5-amino-10-((O-6-deoxy-3-O-methyl-alpha-D-galactopyranosyl-(1-2)-6-deoxy-alpha-D-galactopyranosyl-(1-2)-6-deoxy-beta-D-gala ctopyranosyl)oxy)-1-methyl-
4H-Benzo(2,3)phenanthro(4,5-bcd)pyran-4,6,12-trione, 5-amino-10-((O-6-deoxy-3-O-methyl-alpha-D-galactopyranosyl-(1-2)-O-6-deoxy-alpha-D-galactopyranosyl-(1-2)-6-deoxy-beta-D-galactopyranosyl)oxy)-1-methyl-

2D Structure

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2D Structure of Chrymutasin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6232 62.32%
Caco-2 - 0.8736 87.36%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.4325 43.25%
OATP2B1 inhibitior - 0.5598 55.98%
OATP1B1 inhibitior + 0.8853 88.53%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7224 72.24%
P-glycoprotein inhibitior + 0.6142 61.42%
P-glycoprotein substrate + 0.7752 77.52%
CYP3A4 substrate + 0.6980 69.80%
CYP2C9 substrate - 0.6306 63.06%
CYP2D6 substrate - 0.8695 86.95%
CYP3A4 inhibition - 0.6543 65.43%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.7957 79.57%
CYP2D6 inhibition - 0.8089 80.89%
CYP1A2 inhibition - 0.6463 64.63%
CYP2C8 inhibition + 0.6502 65.02%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.8218 82.18%
Skin corrosion - 0.9461 94.61%
Ames mutagenesis + 0.5663 56.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4587 45.87%
Micronuclear + 0.8100 81.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.8779 87.79%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9280 92.80%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.8005 80.05%
Androgen receptor binding + 0.6307 63.07%
Thyroid receptor binding + 0.5353 53.53%
Glucocorticoid receptor binding + 0.6652 66.52%
Aromatase binding + 0.5926 59.26%
PPAR gamma + 0.7172 71.72%
Honey bee toxicity - 0.6685 66.85%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.8904 89.04%

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 99.14% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.08% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.55% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.99% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.13% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.70% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.43% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.92% 86.33%
CHEMBL3714130 P46095 G-protein coupled receptor 6 92.78% 97.36%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.77% 95.89%
CHEMBL4530 P00488 Coagulation factor XIII 85.70% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 85.54% 94.73%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.87% 96.00%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 83.82% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 83.58% 94.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 82.23% 93.65%

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.
There are no matching plants.

Cross-Links

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PubChem 135474558
LOTUS LTS0075411
wikiData Q77493962