PlantaeDB Logo
Login Sign-up

Anachelin 1

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

Top
Internal ID a348d41b-e555-4d20-b368-0b056a27932a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3R)-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3,5-dihydroxy-5-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]pentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H48N6O13/c1-17(44)31(40-30(50)11-20(45)10-27(47)24-16-54-35(39-24)21-6-4-5-7-26(21)46)34(53)38-23(15-43)33(52)37-22(14-42)32(51)36-19-8-18-9-28(48)29(49)12-25(18)41(2,3)13-19/h4-7,9,12,17,19-20,22-24,27,31,42-45,47H,8,10-11,13-16H2,1-3H3,(H6-,36,37,38,39,40,46,48,49,50,51,52,53)/p+1/t17-,19+,20-,22+,23-,24+,27?,31+/m1/s1
InChI Key OCPGDSBMGHZPQN-PXRUCDGXSA-O
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C35H49N6O13+
Molecular Weight 761.80 g/mol
Exact Mass 761.33576064 g/mol
Topological Polar Surface Area (TPSA) 300.00 Ų
XlogP -2.40
Atomic LogP (AlogP) -3.42
H-Bond Acceptor 14
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

Top
(3R)-N-[(2S,3R)-1-[[(2R)-1-[[(2S)-1-[[(3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-3,5-dihydroxy-5-[(4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl]pentanamide
(3R)-N-((2S,3R)-1-(((2R)-1-(((2S)-1-(((3S)-6,7-dihydroxy-1,1-dimethyl-3,4-dihydro-2H-quinolin-1-ium-3-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxopropan-2-yl)amino)-3-hydroxy-1-oxobutan-2-yl)-3,5-dihydroxy-5-((4S)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-oxazol-4-yl)pentanamide
RefChem:112477
SCHEMBL29855425
CHEBI:204643

2D Structure

Top
2D Structure of Anachelin 1

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8913 89.13%
Caco-2 - 0.8701 87.01%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Nucleus 0.4530 45.30%
OATP2B1 inhibitior - 0.5745 57.45%
OATP1B1 inhibitior + 0.8298 82.98%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.6158 61.58%
P-glycoprotein inhibitior + 0.7287 72.87%
P-glycoprotein substrate + 0.8088 80.88%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8134 81.34%
CYP3A4 inhibition - 0.8407 84.07%
CYP2C9 inhibition - 0.7779 77.79%
CYP2C19 inhibition - 0.8178 81.78%
CYP2D6 inhibition - 0.8477 84.77%
CYP1A2 inhibition - 0.9050 90.50%
CYP2C8 inhibition + 0.6693 66.93%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Non-required 0.5799 57.99%
Eye corrosion - 0.9834 98.34%
Eye irritation - 0.9117 91.17%
Skin irritation - 0.7633 76.33%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4225 42.25%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.7010 70.10%
skin sensitisation - 0.8431 84.31%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5693 56.93%
Acute Oral Toxicity (c) III 0.6032 60.32%
Estrogen receptor binding + 0.8029 80.29%
Androgen receptor binding + 0.7440 74.40%
Thyroid receptor binding + 0.5509 55.09%
Glucocorticoid receptor binding + 0.6083 60.83%
Aromatase binding + 0.6039 60.39%
PPAR gamma + 0.7075 70.75%
Honey bee toxicity - 0.7406 74.06%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8732 87.32%

Targets

Top

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 99.67% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.88% 96.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.61% 99.17%
CHEMBL2094135 Q96BI3 Gamma-secretase 94.81% 98.05%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 91.95% 93.10%
CHEMBL221 P23219 Cyclooxygenase-1 90.87% 90.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 89.53% 93.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.18% 95.56%
CHEMBL2535 P11166 Glucose transporter 88.09% 98.75%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 87.58% 98.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.85% 95.89%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.07% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.68% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.67% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.44% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 84.23% 94.73%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.01% 99.23%
CHEMBL236 P41143 Delta opioid receptor 83.93% 99.35%
CHEMBL3776 Q14790 Caspase-8 83.68% 97.06%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.28% 97.09%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.38% 95.83%

Plants that contains it

Top
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

Top
PubChem 139585266
LOTUS LTS0036366
wikiData Q77387195