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Chrymutasin A

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 8632ef7d-b9b1-45ee-87b9-be393ea88f2b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name 3-[(2S,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-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/C33H33NO13/c1-10-8-9-14-18-16(10)31(41)46-28-17-13(24(37)20(19(18)28)21(34)25(14)38)6-5-7-15(17)45-33-30(26(39)22(35)11(2)44-33)47-32-27(40)29(42-4)23(36)12(3)43-32/h5-9,11-12,22-23,26-27,29-30,32-37,39-40H,1-4H3/t11-,12-,22+,23+,26+,27-,29+,30-,32-,33+/m1/s1
InChI Key PGPBQOOTKKWKJL-UPVXFFSBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C33H33NO13
Molecular Weight 651.60 g/mol
Exact Mass 651.19519011 g/mol
Topological Polar Surface Area (TPSA) 215.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 14
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

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155213-40-4
3-[(2S,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-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
3-((2S,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-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
RefChem:125947
5-Amino-10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-1-methyl-4H-benzo(2,3)phenanthro(4,5-bcd)pyran-4,6,12-trione
4H-Benzo(2,3)phenanthro(4,5-bcd)pyran-4,6,12-trione, 5-amino-10-((6-deoxy-2-O-(6-deoxy-3-O-methyl-alpha-D-galactopyranosyl)-beta-D-galactopyranosyl)oxy)-1-methyl-
SCHEMBL9034929
orb3024629
CHEBI:201111
TN10292

2D Structure

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2D Structure of Chrymutasin A

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 - 0.8606 86.06%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Nucleus 0.4325 43.25%
OATP2B1 inhibitior - 0.5657 56.57%
OATP1B1 inhibitior + 0.8867 88.67%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9013 90.13%
P-glycoprotein inhibitior - 0.4781 47.81%
P-glycoprotein substrate + 0.7749 77.49%
CYP3A4 substrate + 0.6953 69.53%
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 + 0.6429 64.29%
CYP inhibitory promiscuity - 0.7641 76.41%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.6017 60.17%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9159 91.59%
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 - 0.5322 53.22%
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 - 0.9184 91.84%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.7828 78.28%
Androgen receptor binding + 0.6206 62.06%
Thyroid receptor binding + 0.5217 52.17%
Glucocorticoid receptor binding + 0.6371 63.71%
Aromatase binding + 0.5948 59.48%
PPAR gamma + 0.6977 69.77%
Honey bee toxicity - 0.6826 68.26%
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 99.19% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 98.07% 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 95.70% 94.00%
CHEMBL2581 P07339 Cathepsin D 94.62% 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!
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There are no matching plants.

Cross-Links

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PubChem 135466899
LOTUS LTS0063497
wikiData Q77281276