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Minnamide 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 de3a794f-e312-4e31-bfc6-4063cf94e0a9
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[[(2S)-2-[[(2R)-2-[[(2R)-3-hydroxy-2-[[(2R,3S)-3-methyl-2-[methyl-[(2S)-4-methyl-2-[[(3S,5S,7R,9S,11R,13S,15R)-3,7,11,15-tetrahydroxy-5,9,13-trimethyloctadecanoyl]amino]pentanoyl]amino]pentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-methylamino]-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-N-[(2S)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]pentanediamide
SMILES (Canonical) CCCC(CC(C)CC(CC(C)CC(CC(C)CC(CC(=O)NC(CC(C)C)C(=O)N(C)C(C(C)CC)C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)NC(CO)C(=O)N(C)C(C(C)C)C(=O)N(C)C(CCC(=O)N)C(=O)NC(CC1=CC=C(C=C1)OC)CO)O)O)O)O
SMILES (Isomeric) CCC[C@H](C[C@H](C)C[C@H](C[C@H](C)C[C@H](C[C@H](C)C[C@@H](CC(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]([C@@H](C)CC)C(=O)N[C@H](CO)C(=O)N[C@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)CO)O)O)O)O
InChI InChI=1S/C74H132N10O18/c1-20-22-52(88)31-46(11)32-53(89)33-47(12)34-54(90)35-48(13)36-55(91)38-63(93)77-57(29-42(3)4)71(98)84(18)66(49(14)21-2)70(97)79-59(40-86)67(94)78-58(30-43(5)6)72(99)82(16)64(44(7)8)69(96)80-60(41-87)73(100)83(17)65(45(9)10)74(101)81(15)61(27-28-62(75)92)68(95)76-51(39-85)37-50-23-25-56(102-19)26-24-50/h23-26,42-49,51-55,57-61,64-66,85-91H,20-22,27-41H2,1-19H3,(H2,75,92)(H,76,95)(H,77,93)(H,78,94)(H,79,97)(H,80,96)/t46-,47-,48-,49-,51-,52+,53+,54+,55-,57-,58+,59+,60-,61-,64-,65-,66+/m0/s1
InChI Key QGFKIJHYWFMMLE-KPZCQLIWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C74H132N10O18
Molecular Weight 1449.90 g/mol
Exact Mass 1448.97210740 g/mol
Topological Polar Surface Area (TPSA) 421.00 Ų
XlogP 5.40
Atomic LogP (AlogP) 2.55
H-Bond Acceptor 18
H-Bond Donor 13
Rotatable Bonds 50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Minnamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8957 89.57%
Caco-2 - 0.8599 85.99%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.6460 64.60%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8228 82.28%
OATP1B3 inhibitior + 0.9172 91.72%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9624 96.24%
P-glycoprotein inhibitior + 0.7420 74.20%
P-glycoprotein substrate + 0.8395 83.95%
CYP3A4 substrate + 0.7270 72.70%
CYP2C9 substrate - 0.5963 59.63%
CYP2D6 substrate - 0.8027 80.27%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8694 86.94%
CYP2C19 inhibition - 0.7955 79.55%
CYP2D6 inhibition - 0.7492 74.92%
CYP1A2 inhibition - 0.8914 89.14%
CYP2C8 inhibition + 0.6653 66.53%
CYP inhibitory promiscuity - 0.9615 96.15%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6729 67.29%
Eye corrosion - 0.9881 98.81%
Eye irritation - 0.8958 89.58%
Skin irritation - 0.8086 80.86%
Skin corrosion - 0.9279 92.79%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7195 71.95%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5216 52.16%
skin sensitisation - 0.8801 88.01%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8412 84.12%
Acute Oral Toxicity (c) III 0.7426 74.26%
Estrogen receptor binding + 0.6050 60.50%
Androgen receptor binding + 0.7313 73.13%
Thyroid receptor binding + 0.6798 67.98%
Glucocorticoid receptor binding + 0.7860 78.60%
Aromatase binding + 0.7553 75.53%
PPAR gamma + 0.8066 80.66%
Honey bee toxicity - 0.7104 71.04%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7373 73.73%

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 99.86% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.72% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.43% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 99.24% 90.17%
CHEMBL3492 P49721 Proteasome Macropain subunit 98.50% 90.24%
CHEMBL3060 Q9Y345 Glycine transporter 2 98.40% 99.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 97.85% 96.95%
CHEMBL1255126 O15151 Protein Mdm4 93.55% 90.20%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.66% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.02% 97.21%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.78% 96.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.75% 98.05%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.70% 97.23%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 91.51% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 91.50% 91.19%
CHEMBL4208 P20618 Proteasome component C5 90.58% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.55% 91.11%
CHEMBL4581 P52732 Kinesin-like protein 1 90.37% 93.18%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.93% 93.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.17% 95.89%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.79% 97.14%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 85.96% 92.29%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.74% 90.71%
CHEMBL2514 O95665 Neurotensin receptor 2 85.59% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.96% 97.29%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 84.91% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.29% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.12% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 82.69% 94.73%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 81.86% 82.86%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.10% 95.50%

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 137628498
LOTUS LTS0258304
wikiData Q105220002