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Minutissamide F

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 30c26b45-db40-4fa4-8851-743a1b40496e
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 3-[(3S,6S,9R,12S,15S,18S,21E,24S,27R,28R,31S)-3-(2-amino-2-oxoethyl)-28-[(2S)-10-chlorododecan-2-yl]-21-ethylidene-27-hydroxy-15,18-bis[(1R)-1-hydroxyethyl]-6-[(1R)-1-methoxyethyl]-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]propanamide
SMILES (Canonical) CCC(CCCCCCCC(C)C1C(C(=O)NC(C(=O)NC(=CC)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC(=O)N)C)C(C)OC)C)CCC(=O)N)C(C)O)C(C)O)C(C)C)O)Cl
SMILES (Isomeric) CCC(CCCCCCC[C@H](C)[C@@H]1[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N2CCC[C@H]2C(=O)N1)CC(=O)N)C)[C@@H](C)OC)C)CCC(=O)N)[C@@H](C)O)[C@@H](C)O)C(C)C)O)Cl
InChI InChI=1S/C55H93ClN12O16/c1-12-33(56)21-18-16-14-15-17-20-28(5)41-45(73)53(81)62-40(27(3)4)50(78)60-34(13-2)47(75)64-43(31(8)70)52(80)65-42(30(7)69)51(79)61-35(23-24-38(57)71)48(76)59-29(6)46(74)66-44(32(9)84-11)55(83)67(10)37(26-39(58)72)54(82)68-25-19-22-36(68)49(77)63-41/h13,27-33,35-37,40-45,69-70,73H,12,14-26H2,1-11H3,(H2,57,71)(H2,58,72)(H,59,76)(H,60,78)(H,61,79)(H,62,81)(H,63,77)(H,64,75)(H,65,80)(H,66,74)/b34-13+/t28-,29+,30+,31+,32+,33?,35-,36-,37-,40-,41+,42-,43-,44-,45+/m0/s1
InChI Key QDBDOUAQHHPCNC-SOYRVYTOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C55H93ClN12O16
Molecular Weight 1213.80 g/mol
Exact Mass 1212.6521026 g/mol
Topological Polar Surface Area (TPSA) 430.00 Ų
XlogP 1.10
Atomic LogP (AlogP) -2.41
H-Bond Acceptor 16
H-Bond Donor 13
Rotatable Bonds 20

Synonyms

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CHEMBL2148017
DTXSID601099806

2D Structure

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2D Structure of Minutissamide F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8889 88.89%
Caco-2 - 0.8613 86.13%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.5989 59.89%
OATP2B1 inhibitior - 0.8611 86.11%
OATP1B1 inhibitior + 0.8026 80.26%
OATP1B3 inhibitior + 0.9057 90.57%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.8067 80.67%
BSEP inhibitior + 0.9311 93.11%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.8833 88.33%
CYP3A4 substrate + 0.7431 74.31%
CYP2C9 substrate - 0.8016 80.16%
CYP2D6 substrate - 0.8678 86.78%
CYP3A4 inhibition - 0.7810 78.10%
CYP2C9 inhibition - 0.8186 81.86%
CYP2C19 inhibition - 0.7889 78.89%
CYP2D6 inhibition - 0.8967 89.67%
CYP1A2 inhibition - 0.8097 80.97%
CYP2C8 inhibition + 0.7554 75.54%
CYP inhibitory promiscuity - 0.9689 96.89%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7200 72.00%
Carcinogenicity (trinary) Non-required 0.5248 52.48%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.8968 89.68%
Skin irritation - 0.7579 75.79%
Skin corrosion - 0.9043 90.43%
Ames mutagenesis - 0.6337 63.37%
Human Ether-a-go-go-Related Gene inhibition + 0.6688 66.88%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5302 53.02%
skin sensitisation - 0.8533 85.33%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity + 0.4708 47.08%
Acute Oral Toxicity (c) III 0.6287 62.87%
Estrogen receptor binding + 0.7126 71.26%
Androgen receptor binding + 0.7136 71.36%
Thyroid receptor binding + 0.5779 57.79%
Glucocorticoid receptor binding + 0.6869 68.69%
Aromatase binding + 0.7072 70.72%
PPAR gamma + 0.7971 79.71%
Honey bee toxicity - 0.6921 69.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5276 52.76%
Fish aquatic toxicity + 0.8371 83.71%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.68% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.39% 98.95%
CHEMBL1937 Q92769 Histone deacetylase 2 98.87% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.64% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.04% 97.25%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.50% 90.08%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 95.98% 82.38%
CHEMBL3837 P07711 Cathepsin L 95.62% 96.61%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.58% 96.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.50% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.12% 95.89%
CHEMBL4588 P22894 Matrix metalloproteinase 8 95.06% 94.66%
CHEMBL325 Q13547 Histone deacetylase 1 94.75% 95.92%
CHEMBL221 P23219 Cyclooxygenase-1 94.71% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 94.25% 93.00%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 94.18% 96.47%
CHEMBL2443 P49862 Kallikrein 7 93.72% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.54% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.76% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 92.67% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.37% 97.09%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 91.87% 95.71%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.20% 95.56%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 91.17% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.64% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.53% 100.00%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.29% 94.50%
CHEMBL4660 P28907 Lymphocyte differentiation antigen CD38 88.93% 95.27%
CHEMBL1902 P62942 FK506-binding protein 1A 88.69% 97.05%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.15% 95.56%
CHEMBL1949 P62937 Cyclophilin A 87.75% 98.57%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 87.21% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.18% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 87.17% 100.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 86.19% 89.50%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.50% 86.00%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 85.39% 92.32%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.05% 93.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.74% 85.14%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.72% 99.18%
CHEMBL228 P31645 Serotonin transporter 84.66% 95.51%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 84.56% 97.64%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.15% 92.86%
CHEMBL226 P30542 Adenosine A1 receptor 83.82% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.40% 86.33%
CHEMBL3024 P53350 Serine/threonine-protein kinase PLK1 83.04% 97.43%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.47% 96.90%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.07% 91.07%
CHEMBL4394 Q9NYA1 Sphingosine kinase 1 81.86% 96.03%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 81.30% 92.50%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 81.03% 92.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.99% 97.50%
CHEMBL1871 P10275 Androgen Receptor 80.94% 96.43%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.89% 99.17%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 80.51% 99.17%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 80.50% 96.25%
CHEMBL299 P17252 Protein kinase C alpha 80.01% 98.03%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 71461884
LOTUS LTS0148444
wikiData Q105218710