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[D-Asp3]MC-HilR

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 c2d5dfb7-0415-40be-a20a-002eb27a1e91
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name (5R,8S,11R,15S,18S,19S,22R)-15-[3-(diaminomethylideneamino)propyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,19-trimethyl-8-[(2S)-2-methylbutyl]-2-methylidene-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C49H74N10O12/c1-10-27(2)24-37-46(66)58-38(48(69)70)26-40(60)54-35(17-14-22-52-49(50)51)45(65)55-34(19-18-28(3)23-29(4)39(71-9)25-33-15-12-11-13-16-33)30(5)42(62)56-36(47(67)68)20-21-41(61)59(8)32(7)44(64)53-31(6)43(63)57-37/h11-13,15-16,18-19,23,27,29-31,34-39H,7,10,14,17,20-22,24-26H2,1-6,8-9H3,(H,53,64)(H,54,60)(H,55,65)(H,56,62)(H,57,63)(H,58,66)(H,67,68)(H,69,70)(H4,50,51,52)/b19-18+,28-23+/t27-,29-,30-,31+,34-,35-,36+,37-,38+,39-/m0/s1
InChI Key XRRFSPPWGAFDRM-UONDCLTESA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C49H74N10O12
Molecular Weight 995.20 g/mol
Exact Mass 994.54876783 g/mol
Topological Polar Surface Area (TPSA) 343.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 0.76
H-Bond Acceptor 11
H-Bond Donor 10
Rotatable Bonds 16

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [D-Asp3]MC-HilR

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6066 60.66%
Caco-2 - 0.8651 86.51%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.6166 61.66%
OATP2B1 inhibitior - 0.8561 85.61%
OATP1B1 inhibitior + 0.8095 80.95%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9272 92.72%
P-glycoprotein inhibitior + 0.7462 74.62%
P-glycoprotein substrate + 0.8648 86.48%
CYP3A4 substrate + 0.7401 74.01%
CYP2C9 substrate + 0.5767 57.67%
CYP2D6 substrate - 0.8663 86.63%
CYP3A4 inhibition - 0.8017 80.17%
CYP2C9 inhibition - 0.7060 70.60%
CYP2C19 inhibition - 0.6913 69.13%
CYP2D6 inhibition - 0.8781 87.81%
CYP1A2 inhibition - 0.7310 73.10%
CYP2C8 inhibition + 0.7850 78.50%
CYP inhibitory promiscuity - 0.9281 92.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.5983 59.83%
Eye corrosion - 0.9823 98.23%
Eye irritation - 0.9010 90.10%
Skin irritation - 0.7615 76.15%
Skin corrosion - 0.9199 91.99%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7095 70.95%
Micronuclear + 0.8400 84.00%
Hepatotoxicity + 0.5264 52.64%
skin sensitisation - 0.8327 83.27%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.6811 68.11%
Acute Oral Toxicity (c) I 0.6054 60.54%
Estrogen receptor binding + 0.7661 76.61%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.6369 63.69%
Glucocorticoid receptor binding + 0.6496 64.96%
Aromatase binding + 0.6635 66.35%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.6818 68.18%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.9057 90.57%

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 99.87% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.61% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 99.44% 83.82%
CHEMBL3837 P07711 Cathepsin L 97.61% 96.61%
CHEMBL4072 P07858 Cathepsin B 96.95% 93.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.95% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.50% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.41% 99.17%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.07% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.04% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.42% 94.45%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 92.31% 91.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.79% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.59% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.91% 97.09%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.92% 95.89%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.81% 82.69%
CHEMBL1255126 O15151 Protein Mdm4 86.62% 90.20%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.86% 100.00%
CHEMBL2535 P11166 Glucose transporter 83.74% 98.75%
CHEMBL4644 P41968 Melanocortin receptor 3 83.39% 99.52%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.64% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.52% 90.08%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.18% 96.47%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.47% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.15% 99.23%

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.
Heliotropium angiospermum
Heliotropium transalpinum

Cross-Links

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PubChem 146684703
LOTUS LTS0251527
wikiData Q105000352