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Nai414-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 0967a1b3-c0e9-484c-aa81-05b13a6d46ec
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,3S,6S,7Z,13R,16S,17S,18S,21S,22R)-17-[(2R,4R,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C44H56Cl2N2O10/c1-6-24-20-44-38(51)33(41(55)58-44)37(50)43(7-2)25(12-10-8-9-11-17-42(44,5)21-27(24)40(53)54)14-15-26-28(43)16-13-22(3)36(26)57-32-19-30(49)34(23(4)56-32)48-39(52)35-29(45)18-31(46)47-35/h11,14-15,17-18,21-26,28,30,32,34,36,47,49-50H,6-10,12-13,16,19-20H2,1-5H3,(H,48,52)(H,53,54)/b17-11-,37-33?/t22-,23+,24-,25+,26-,28-,30+,32-,34+,36-,42-,43+,44+/m0/s1
InChI Key VHBXIUWGOHTVNV-QDTWRNHFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C44H56Cl2N2O10
Molecular Weight 843.80 g/mol
Exact Mass 842.3312014 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 9.20
Atomic LogP (AlogP) 7.80
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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RefChem:927449
CHEBI:200677
(1S,3S,6S,7Z,13R,16S,17S,18S,21S,22R)-17-[(2R,4R,5S,6R)-5-[(3,5-dichloro-1H-pyrrole-2-carbonyl)amino]-4-hydroxy-6-methyloxan-2-yl]oxy-3,22-diethyl-23-hydroxy-6,18-dimethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.01,6.013,22.016,21]heptacosa-4,7,14,23-tetraene-4-carboxylic acid

2D Structure

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2D Structure of Nai414-A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9752 97.52%
Caco-2 - 0.8547 85.47%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5322 53.22%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7795 77.95%
OATP1B3 inhibitior + 0.9042 90.42%
MATE1 inhibitior - 0.8272 82.72%
OCT2 inhibitior - 0.8322 83.22%
BSEP inhibitior + 0.9769 97.69%
P-glycoprotein inhibitior + 0.7725 77.25%
P-glycoprotein substrate + 0.8022 80.22%
CYP3A4 substrate + 0.7481 74.81%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8705 87.05%
CYP3A4 inhibition + 0.5517 55.17%
CYP2C9 inhibition - 0.6869 68.69%
CYP2C19 inhibition - 0.6186 61.86%
CYP2D6 inhibition - 0.8527 85.27%
CYP1A2 inhibition - 0.6939 69.39%
CYP2C8 inhibition + 0.8147 81.47%
CYP inhibitory promiscuity + 0.5443 54.43%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7900 79.00%
Carcinogenicity (trinary) Danger 0.4496 44.96%
Eye corrosion - 0.9843 98.43%
Eye irritation - 0.9145 91.45%
Skin irritation - 0.7225 72.25%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6500 65.00%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8331 83.31%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7661 76.61%
Acute Oral Toxicity (c) III 0.5800 58.00%
Estrogen receptor binding + 0.8483 84.83%
Androgen receptor binding + 0.7521 75.21%
Thyroid receptor binding + 0.5569 55.69%
Glucocorticoid receptor binding + 0.7259 72.59%
Aromatase binding + 0.6116 61.16%
PPAR gamma + 0.7887 78.87%
Honey bee toxicity - 0.6419 64.19%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.9927 99.27%

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 99.67% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.16% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.88% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.37% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.08% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.11% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.36% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.70% 96.61%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.63% 96.77%
CHEMBL4208 P20618 Proteasome component C5 94.53% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.65% 86.33%
CHEMBL2581 P07339 Cathepsin D 92.82% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.19% 95.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 91.26% 95.64%
CHEMBL3401 O75469 Pregnane X receptor 90.22% 94.73%
CHEMBL5255 O00206 Toll-like receptor 4 88.20% 92.50%
CHEMBL340 P08684 Cytochrome P450 3A4 87.77% 91.19%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 87.77% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.73% 97.14%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 87.30% 92.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.43% 96.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.43% 96.21%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.13% 93.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.09% 85.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 85.91% 95.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.24% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 85.19% 89.50%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 84.94% 95.58%
CHEMBL1914 P06276 Butyrylcholinesterase 84.19% 95.00%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.45% 97.50%
CHEMBL5957 P21589 5'-nucleotidase 82.39% 97.78%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 81.71% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.95% 95.89%
CHEMBL275 Q07343 Phosphodiesterase 4B 80.35% 98.18%

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 139584102
LOTUS LTS0189835
wikiData Q77279656