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Deoxoviroidin

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 14e9aa8c-963c-42dd-90db-e583f4d281d3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-[(2-methylsulfinyl-1H-indol-3-yl)methyl]-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical) CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C
SMILES (Isomeric) CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CC(C(C2C(=O)N1)O)O)CO)C(C)O)C(C)C)CC(C)(CO)O)CC3=C(NC4=CC=CC=C43)S(=O)C
InChI InChI=1S/C38H56N8O14S/c1-16(2)26-33(55)45-27(18(4)49)34(56)42-24(14-47)37(58)46-13-25(50)29(51)28(46)35(57)39-17(3)30(52)40-22(31(53)41-23(32(54)44-26)12-38(5,59)15-48)11-20-19-9-7-8-10-21(19)43-36(20)61(6)60/h7-10,16-18,22-29,43,47-51,59H,11-15H2,1-6H3,(H,39,57)(H,40,52)(H,41,53)(H,42,56)(H,44,54)(H,45,55)
InChI Key DRXIYUJGLISREH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C38H56N8O14S
Molecular Weight 881.00 g/mol
Exact Mass 880.36366966 g/mol
Topological Polar Surface Area (TPSA) 368.00 Ų
XlogP -3.00
Atomic LogP (AlogP) -5.51
H-Bond Acceptor 14
H-Bond Donor 13
Rotatable Bonds 9

Synonyms

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RefChem:1083147
12-(2,3-dihydroxy-2-methylpropyl)-22,23-dihydroxy-6-(1-hydroxyethyl)-3-(hydroxymethyl)-18-methyl-15-((2-methylsulfinyl-1H-indol-3-yl)methyl)-9-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo(19.3.0)tetracosane-2,5,8,11,14,17,20-heptone
2-(2-(Methylsulfinyl)-L-tryptophan)-3-(4,5-dihydroxy-1-leucine)viroisin
Viroisin, 2-(2-methylsulfinyl)-L-tryptophan)-3-(4,5-dihydroxy-1-leucine)-
74125-14-7

2D Structure

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2D Structure of Deoxoviroidin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6851 68.51%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.5207 52.07%
OATP2B1 inhibitior - 0.5901 59.01%
OATP1B1 inhibitior + 0.7820 78.20%
OATP1B3 inhibitior + 0.9331 93.31%
MATE1 inhibitior - 0.8635 86.35%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.8785 87.85%
P-glycoprotein inhibitior + 0.7337 73.37%
P-glycoprotein substrate + 0.8260 82.60%
CYP3A4 substrate + 0.7107 71.07%
CYP2C9 substrate - 0.8082 80.82%
CYP2D6 substrate - 0.8548 85.48%
CYP3A4 inhibition - 0.5597 55.97%
CYP2C9 inhibition - 0.7023 70.23%
CYP2C19 inhibition - 0.7133 71.33%
CYP2D6 inhibition - 0.8660 86.60%
CYP1A2 inhibition - 0.7277 72.77%
CYP2C8 inhibition + 0.6338 63.38%
CYP inhibitory promiscuity - 0.7552 75.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.5747 57.47%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.9087 90.87%
Skin irritation - 0.7605 76.05%
Skin corrosion - 0.9165 91.65%
Ames mutagenesis - 0.5232 52.32%
Human Ether-a-go-go-Related Gene inhibition + 0.6448 64.48%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.8382 83.82%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8061 80.61%
Acute Oral Toxicity (c) III 0.5582 55.82%
Estrogen receptor binding + 0.8196 81.96%
Androgen receptor binding + 0.6602 66.02%
Thyroid receptor binding + 0.6024 60.24%
Glucocorticoid receptor binding + 0.6434 64.34%
Aromatase binding + 0.6231 62.31%
PPAR gamma + 0.7806 78.06%
Honey bee toxicity - 0.7512 75.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7337 73.37%

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
CHEMBL2581 P07339 Cathepsin D 99.80% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.60% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.82% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.96% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.60% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 95.57% 90.08%
CHEMBL1937 Q92769 Histone deacetylase 2 95.51% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.14% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.61% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.87% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.86% 89.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.86% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 91.44% 91.49%
CHEMBL1949 P62937 Cyclophilin A 90.95% 98.57%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.63% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.28% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 86.53% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.42% 99.23%
CHEMBL2140 P48775 Tryptophan 2,3-dioxygenase 86.29% 98.46%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.24% 95.89%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.53% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.28% 93.03%
CHEMBL2535 P11166 Glucose transporter 83.11% 98.75%
CHEMBL218 P21554 Cannabinoid CB1 receptor 80.15% 96.61%

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 156810
LOTUS LTS0141098
wikiData Q104397774