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[Ser7]MC-LR

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 8ca536b9-03db-4634-89d6-821f37e05b89
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (2S,5R,8S,11R,12S,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-2-(hydroxymethyl)-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,12,19-trimethyl-8-(2-methylpropyl)-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CCC(NC1=O)C(=O)O)CO)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)C=CC(=CC(C)C(CC2=CC=CC=C2)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)CC[C@@H](NC1=O)C(=O)O)CO)C)CC(C)C)C(=O)O)C)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C
InChI InChI=1S/C48H74N10O13/c1-25(2)21-35-44(65)58-39(47(69)70)29(6)41(62)55-33(15-12-20-51-48(49)50)43(64)54-32(17-16-26(3)22-27(4)37(71-8)23-31-13-10-9-11-14-31)28(5)40(61)56-34(46(67)68)18-19-38(60)53-36(24-59)45(66)52-30(7)42(63)57-35/h9-11,13-14,16-17,22,25,27-30,32-37,39,59H,12,15,18-21,23-24H2,1-8H3,(H,52,66)(H,53,60)(H,54,64)(H,55,62)(H,56,61)(H,57,63)(H,58,65)(H,67,68)(H,69,70)(H4,49,50,51)/b17-16+,26-22+/t27-,28-,29-,30+,32-,33-,34+,35-,36-,37-,39+/m0/s1
InChI Key PWCXBLSMFHTSOU-GUMWKJIBSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C48H74N10O13
Molecular Weight 999.20 g/mol
Exact Mass 998.54368245 g/mol
Topological Polar Surface Area (TPSA) 372.00 Ų
XlogP 1.40
Atomic LogP (AlogP) -0.88
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 16

Synonyms

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[L-Ser7]MC-LR
DTXSID301047620

2D Structure

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2D Structure of [Ser7]MC-LR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8429 84.29%
Caco-2 - 0.8669 86.69%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7225 72.25%
OATP2B1 inhibitior - 0.8546 85.46%
OATP1B1 inhibitior + 0.8196 81.96%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8926 89.26%
P-glycoprotein inhibitior + 0.7465 74.65%
P-glycoprotein substrate + 0.8529 85.29%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate + 0.5821 58.21%
CYP2D6 substrate - 0.8572 85.72%
CYP3A4 inhibition - 0.9126 91.26%
CYP2C9 inhibition - 0.8327 83.27%
CYP2C19 inhibition - 0.7988 79.88%
CYP2D6 inhibition - 0.9100 91.00%
CYP1A2 inhibition - 0.8258 82.58%
CYP2C8 inhibition + 0.7619 76.19%
CYP inhibitory promiscuity - 0.9745 97.45%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.6084 60.84%
Eye corrosion - 0.9838 98.38%
Eye irritation - 0.9018 90.18%
Skin irritation - 0.7639 76.39%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7009 70.09%
Micronuclear + 0.7000 70.00%
Hepatotoxicity + 0.5677 56.77%
skin sensitisation - 0.8224 82.24%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.6222 62.22%
Acute Oral Toxicity (c) III 0.5231 52.31%
Estrogen receptor binding + 0.7855 78.55%
Androgen receptor binding + 0.6750 67.50%
Thyroid receptor binding + 0.6242 62.42%
Glucocorticoid receptor binding + 0.6499 64.99%
Aromatase binding + 0.6371 63.71%
PPAR gamma + 0.7880 78.80%
Honey bee toxicity - 0.6981 69.81%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity - 0.4406 44.06%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.81% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.74% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.03% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.43% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.81% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.65% 99.17%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.27% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.19% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.16% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.92% 97.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 90.97% 97.64%
CHEMBL4072 P07858 Cathepsin B 90.75% 93.67%
CHEMBL3837 P07711 Cathepsin L 90.58% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.28% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 88.96% 90.20%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.51% 95.89%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.98% 90.71%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.58% 96.47%
CHEMBL1937 Q92769 Histone deacetylase 2 85.22% 94.75%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 84.81% 89.67%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.65% 97.14%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.11% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.67% 93.00%
CHEMBL2535 P11166 Glucose transporter 81.42% 98.75%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.90% 100.00%

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 101642887
LOTUS LTS0137480
wikiData Q105215760