PlantaeDB Logo
Login Sign-up

[D-Asp3]MC-HtyR

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

Top
Internal ID 2e9e5e99-69de-442b-bc7c-21ad8447a82c
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-8-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-2-methylidene-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)CC(NC(=O)C(NC(=O)C(NC(=O)C(=C)N(C(=O)CCC(NC1=O)C(=O)O)C)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)C=CC(=CC(C)C(CC3=CC=CC=C3)OC)C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCC2=CC=C(C=C2)O)C(=O)O)CCCN=C(N)N)/C=C/C(=C/[C@H](C)[C@H](CC3=CC=CC=C3)OC)/C
InChI InChI=1S/C52H72N10O13/c1-29(26-30(2)42(75-7)27-35-12-9-8-10-13-35)15-21-37-31(3)45(66)60-40(50(71)72)23-24-44(65)62(6)33(5)47(68)56-32(4)46(67)59-39(22-18-34-16-19-36(63)20-17-34)49(70)61-41(51(73)74)28-43(64)57-38(48(69)58-37)14-11-25-55-52(53)54/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28H2,1-4,6-7H3,(H,56,68)(H,57,64)(H,58,69)(H,59,67)(H,60,66)(H,61,70)(H,71,72)(H,73,74)(H4,53,54,55)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChI Key BTHUKOWVYGPUOP-QDFQMAEMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H72N10O13
Molecular Weight 1045.20 g/mol
Exact Mass 1044.52803239 g/mol
Topological Polar Surface Area (TPSA) 363.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 0.66
H-Bond Acceptor 12
H-Bond Donor 11
Rotatable Bonds 16

Synonyms

Top
DTXSID701046781

2D Structure

Top
2D Structure of [D-Asp3]MC-HtyR

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5776 57.76%
Caco-2 - 0.8649 86.49%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7110 71.10%
OATP2B1 inhibitior - 0.8562 85.62%
OATP1B1 inhibitior + 0.8009 80.09%
OATP1B3 inhibitior + 0.9244 92.44%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9198 91.98%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8810 88.10%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate + 0.5788 57.88%
CYP2D6 substrate - 0.8600 86.00%
CYP3A4 inhibition - 0.7276 72.76%
CYP2C9 inhibition - 0.7107 71.07%
CYP2C19 inhibition - 0.7055 70.55%
CYP2D6 inhibition - 0.8727 87.27%
CYP1A2 inhibition - 0.7628 76.28%
CYP2C8 inhibition + 0.8124 81.24%
CYP inhibitory promiscuity - 0.8819 88.19%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5904 59.04%
Eye corrosion - 0.9826 98.26%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7634 76.34%
Skin corrosion - 0.9230 92.30%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7164 71.64%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5389 53.89%
skin sensitisation - 0.8414 84.14%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8136 81.36%
Acute Oral Toxicity (c) I 0.4668 46.68%
Estrogen receptor binding + 0.7170 71.70%
Androgen receptor binding + 0.7753 77.53%
Thyroid receptor binding + 0.6650 66.50%
Glucocorticoid receptor binding + 0.6864 68.64%
Aromatase binding + 0.6694 66.94%
PPAR gamma + 0.7856 78.56%
Honey bee toxicity - 0.6587 65.87%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9391 93.91%

Targets

Top

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 99.90% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 99.77% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.58% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.89% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.53% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.08% 86.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.69% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 95.68% 91.71%
CHEMBL3837 P07711 Cathepsin L 95.01% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.71% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.36% 99.17%
CHEMBL233 P35372 Mu opioid receptor 94.32% 97.93%
CHEMBL4072 P07858 Cathepsin B 93.97% 93.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.97% 90.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 91.27% 97.64%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.91% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 89.61% 95.89%
CHEMBL2535 P11166 Glucose transporter 88.80% 98.75%
CHEMBL5103 Q969S8 Histone deacetylase 10 88.74% 90.08%
CHEMBL1255126 O15151 Protein Mdm4 88.00% 90.20%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.89% 97.09%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.84% 95.50%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 85.47% 82.69%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.43% 97.33%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.37% 93.00%
CHEMBL2093869 P05106 Integrin alpha-IIb/beta-3 83.15% 95.42%
CHEMBL217 P14416 Dopamine D2 receptor 80.73% 95.62%

Plants that contains it

Top
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

Top
PubChem 15160479
LOTUS LTS0253642
wikiData Q105101549