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Chryscandin

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 49b4ffc6-d053-4bbb-b4b7-d59971860490
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides > Hybrid glycopeptides
IUPAC Name (2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
SMILES (Canonical) COC1=CC=C(C=C1)CC(C(=O)NC2C(C(OC2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
SMILES (Isomeric) COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)O)N3C=NC4=C(N=CN=C43)N)O)N
InChI InChI=1S/C20H23N7O6/c1-32-10-4-2-9(3-5-10)6-11(21)18(29)26-12-14(28)19(33-15(12)20(30)31)27-8-25-13-16(22)23-7-24-17(13)27/h2-5,7-8,11-12,14-15,19,28H,6,21H2,1H3,(H,26,29)(H,30,31)(H2,22,23,24)/t11-,12-,14+,15-,19+/m0/s1
InChI Key TXYMIIPGRTXESZ-JDZCFQESSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C20H23N7O6
Molecular Weight 457.40 g/mol
Exact Mass 457.17098148 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP -2.80
Atomic LogP (AlogP) -1.19
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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86936-90-5
SCHEMBL10886296
DTXSID901007193
(2S,3S,4R,5R)-3-((S)-2-Amino-3-(4-methoxyphenyl)propanamido)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-carboxylic acid
(2S,3S,4R,5R)-3-((S)-2-Amino-3-(4-methoxyphenyl)propanamido)-5-(6-amino-9H-purin-9-yl)-4-hydroxytetrahydrofuran-2-carboxylicacid
(2S,3S,4R,5R)-3-[[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]amino]-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-carboxylic acid
3',5'-Dideoxy-5'-carboxy-3'-[[[2-(4-methoxyphenyl)- 1-L-aminoethyl]carbonyl]amino]adenosine
9-(3-{[2-Amino-1-hydroxy-3-(4-methoxyphenyl)propylidene]amino}-3-deoxypentofuranuronosyl)-9H-purin-6-amine
beta-D-Ribofuranuronic acid, 3-((2-amino-3-(4-methoxyphenyl)-1-oxopropyl)amino)-1-(6-amino-9H-purin-9-yl)-1,3-dideoxy-, (S)-

2D Structure

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2D Structure of Chryscandin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7489 74.89%
Caco-2 - 0.8743 87.43%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.8143 81.43%
Subcellular localzation Nucleus 0.5775 57.75%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9135 91.35%
OATP1B3 inhibitior + 0.9423 94.23%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9429 94.29%
BSEP inhibitior - 0.6159 61.59%
P-glycoprotein inhibitior - 0.7398 73.98%
P-glycoprotein substrate + 0.7374 73.74%
CYP3A4 substrate + 0.5914 59.14%
CYP2C9 substrate - 0.5983 59.83%
CYP2D6 substrate - 0.8087 80.87%
CYP3A4 inhibition - 0.7173 71.73%
CYP2C9 inhibition - 0.7935 79.35%
CYP2C19 inhibition - 0.8705 87.05%
CYP2D6 inhibition - 0.8540 85.40%
CYP1A2 inhibition - 0.9295 92.95%
CYP2C8 inhibition + 0.5757 57.57%
CYP inhibitory promiscuity - 0.8128 81.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5362 53.62%
Eye corrosion - 0.9889 98.89%
Eye irritation - 0.9598 95.98%
Skin irritation - 0.7996 79.96%
Skin corrosion - 0.9428 94.28%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5192 51.92%
Micronuclear + 0.9700 97.00%
Hepatotoxicity + 0.5559 55.59%
skin sensitisation - 0.8903 89.03%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.7854 78.54%
Acute Oral Toxicity (c) III 0.6771 67.71%
Estrogen receptor binding + 0.7045 70.45%
Androgen receptor binding + 0.6346 63.46%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7010 70.10%
Aromatase binding + 0.5267 52.67%
PPAR gamma - 0.5073 50.73%
Honey bee toxicity - 0.8467 84.67%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity - 0.5415 54.15%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.42% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 96.11% 99.17%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.59% 95.89%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.13% 92.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.25% 91.11%
CHEMBL3492 P49721 Proteasome Macropain subunit 90.03% 90.24%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.74% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.73% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.02% 94.45%
CHEMBL3401 O75469 Pregnane X receptor 88.96% 94.73%
CHEMBL221 P23219 Cyclooxygenase-1 88.88% 90.17%
CHEMBL2535 P11166 Glucose transporter 88.69% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.27% 94.00%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 88.08% 100.00%
CHEMBL3891 P07384 Calpain 1 87.53% 93.04%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.82% 93.00%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 86.07% 82.86%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.89% 96.00%
CHEMBL4208 P20618 Proteasome component C5 83.89% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.51% 86.33%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.45% 94.97%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.37% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 81.13% 97.36%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 80.39% 95.48%

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 72477
LOTUS LTS0033840
wikiData Q76005837