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Amaninamide

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 3499a168-5088-4f22-92e7-ffd4802d6818
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides > Amatoxins
IUPAC Name 2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
SMILES (Canonical) CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=CC=CC=C5N3
SMILES (Isomeric) CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(CO)O)C5=CC=CC=C5N3
InChI InChI=1S/C39H54N10O13S/c1-4-17(2)31-36(59)42-12-29(54)43-25-16-63(62)38-21(20-7-5-6-8-22(20)46-38)10-23(33(56)41-13-30(55)47-31)44-37(60)32(18(3)27(52)15-50)48-35(58)26-9-19(51)14-49(26)39(61)24(11-28(40)53)45-34(25)57/h5-8,17-19,23-27,31-32,46,50-52H,4,9-16H2,1-3H3,(H2,40,53)(H,41,56)(H,42,59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)
InChI Key BOHCOUQZNDPURZ-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C39H54N10O13S
Molecular Weight 903.00 g/mol
Exact Mass 902.35925299 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP -4.10
Atomic LogP (AlogP) -5.63
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 7

Synonyms

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NS00120466
Q4739861
2-[34-butan-2-yl-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide

2D Structure

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2D Structure of Amaninamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9025 90.25%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Lysosomes 0.5079 50.79%
OATP2B1 inhibitior - 0.5898 58.98%
OATP1B1 inhibitior + 0.8133 81.33%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.8490 84.90%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.9377 93.77%
P-glycoprotein inhibitior + 0.7383 73.83%
P-glycoprotein substrate + 0.8704 87.04%
CYP3A4 substrate + 0.7288 72.88%
CYP2C9 substrate - 0.8044 80.44%
CYP2D6 substrate - 0.8487 84.87%
CYP3A4 inhibition - 0.6805 68.05%
CYP2C9 inhibition - 0.7252 72.52%
CYP2C19 inhibition - 0.7214 72.14%
CYP2D6 inhibition - 0.8652 86.52%
CYP1A2 inhibition - 0.7361 73.61%
CYP2C8 inhibition + 0.7544 75.44%
CYP inhibitory promiscuity - 0.8826 88.26%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5951 59.51%
Eye corrosion - 0.9811 98.11%
Eye irritation - 0.9084 90.84%
Skin irritation - 0.7572 75.72%
Skin corrosion - 0.9156 91.56%
Ames mutagenesis - 0.6454 64.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4716 47.16%
Micronuclear + 0.8600 86.00%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8394 83.94%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.6795 67.95%
Acute Oral Toxicity (c) III 0.5538 55.38%
Estrogen receptor binding + 0.8101 81.01%
Androgen receptor binding + 0.7142 71.42%
Thyroid receptor binding + 0.5767 57.67%
Glucocorticoid receptor binding - 0.4762 47.62%
Aromatase binding + 0.6087 60.87%
PPAR gamma + 0.7398 73.98%
Honey bee toxicity - 0.7061 70.61%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.9132 91.32%

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 99.60% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.59% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.59% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.00% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.10% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.72% 95.56%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.48% 94.66%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.34% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.62% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.62% 90.08%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.01% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 93.71% 98.59%
CHEMBL333 P08253 Matrix metalloproteinase-2 93.60% 96.31%
CHEMBL4071 P08311 Cathepsin G 92.19% 94.64%
CHEMBL2443 P49862 Kallikrein 7 91.90% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.02% 89.00%
CHEMBL2535 P11166 Glucose transporter 89.61% 98.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.31% 85.14%
CHEMBL226 P30542 Adenosine A1 receptor 87.76% 95.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.55% 97.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.32% 99.23%
CHEMBL321 P14780 Matrix metalloproteinase 9 87.03% 92.12%
CHEMBL221 P23219 Cyclooxygenase-1 86.71% 90.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.95% 82.69%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.12% 93.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.41% 97.14%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 84.22% 95.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 83.86% 91.71%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 82.85% 85.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.61% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.59% 99.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 80.46% 91.81%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.09% 97.56%

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 3035225
LOTUS LTS0072866
wikiData Q4739861