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(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol

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 ea927c45-a2c7-4c3b-8620-51b43c638db7
Taxonomy Lignans, neolignans and related compounds
IUPAC Name (10R,23S)-29,35-dimethoxy-9,24-dimethyl-2,16-dioxa-9,24-diazaheptacyclo[21.6.2.23,6.212,15.117,21.05,10.027,31]hexatriaconta-1(29),3(36),4,6(35),12(34),13,15(33),17,19,21(32),27,30-dodecaene-18,36-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(44-33)35(40)36(42-4)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29+/m0/s1
InChI Key ZVVVPJJQRQNTAT-URLMMPGGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H38N2O6
Molecular Weight 594.70 g/mol
Exact Mass 594.27298694 g/mol
Topological Polar Surface Area (TPSA) 83.90 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.56
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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CHEBI:2842
Q27105844
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol
[(1R)-1-methyl-2-[3-[(2R,3R,5Z,7S,10Z,12S,13S,15Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-24-id-3-yl]propanoylamino]ethyl] dihydrogen phosphate

2D Structure

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2D Structure of (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5839 58.39%
Caco-2 - 0.5464 54.64%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.3933 39.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9338 93.38%
OATP1B3 inhibitior + 0.9399 93.99%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9937 99.37%
P-glycoprotein inhibitior + 0.9327 93.27%
P-glycoprotein substrate + 0.6159 61.59%
CYP3A4 substrate + 0.6805 68.05%
CYP2C9 substrate + 0.7890 78.90%
CYP2D6 substrate + 0.7253 72.53%
CYP3A4 inhibition - 0.8838 88.38%
CYP2C9 inhibition - 0.9454 94.54%
CYP2C19 inhibition - 0.9169 91.69%
CYP2D6 inhibition - 0.9242 92.42%
CYP1A2 inhibition - 0.8566 85.66%
CYP2C8 inhibition + 0.6065 60.65%
CYP inhibitory promiscuity - 0.9534 95.34%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6505 65.05%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.7885 78.85%
Skin corrosion - 0.9479 94.79%
Ames mutagenesis - 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.9034 90.34%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.8881 88.81%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7763 77.63%
Acute Oral Toxicity (c) III 0.6279 62.79%
Estrogen receptor binding + 0.8051 80.51%
Androgen receptor binding + 0.7152 71.52%
Thyroid receptor binding + 0.6126 61.26%
Glucocorticoid receptor binding + 0.8412 84.12%
Aromatase binding + 0.6101 61.01%
PPAR gamma + 0.6573 65.73%
Honey bee toxicity - 0.7965 79.65%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.6600 66.00%
Fish aquatic toxicity + 0.8500 85.00%

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 99.24% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.69% 91.11%
CHEMBL2056 P21728 Dopamine D1 receptor 94.59% 91.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.53% 93.99%
CHEMBL217 P14416 Dopamine D2 receptor 94.02% 95.62%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 93.84% 93.40%
CHEMBL2581 P07339 Cathepsin D 92.37% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.76% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.43% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.45% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.98% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.66% 85.14%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.03% 92.94%
CHEMBL2535 P11166 Glucose transporter 87.43% 98.75%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.39% 82.38%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.33% 91.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.74% 92.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.73% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.45% 89.50%
CHEMBL1951 P21397 Monoamine oxidase A 82.92% 91.49%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.35% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.13% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 81.96% 95.78%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 81.85% 80.78%
CHEMBL5747 Q92793 CREB-binding protein 81.10% 95.12%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.69% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.59% 99.17%
CHEMBL1913 P09619 Platelet-derived growth factor receptor beta 80.18% 95.70%

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.
Thalictrum lucidum

Cross-Links

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PubChem 46173762
NPASS NPC225156