PlantaeDB Logo
Login Sign-up

divamide 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

Top
Internal ID 5e6d2bed-504a-4693-b11f-10cb61513851
Taxonomy Organic acids and derivatives > Peptidomimetics > Hybrid peptides
IUPAC Name [(2S)-1-[[(1S,4S,10S,13R,16S,19S,22S,25S,28S,34S,37S,40R,43S,46S,49S,52R,55S,58S,65S,70S)-34-benzyl-19,28-bis[(2S)-butan-2-yl]-58-carboxy-10-[(R)-carboxy(hydroxy)methyl]-4-[(1R)-1-hydroxyethyl]-46-(hydroxymethyl)-49,55,65,70-tetramethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,56-octadecaoxo-16,25-di(propan-2-yl)-54,66,69-trithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,57,63-nonadecazatetracyclo[35.18.9.313,43.322,40]heptacontan-52-yl]amino]-4-carboxy-1-oxobutan-2-yl]-trimethylazanium
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC2C(SCC3C(=O)NC(CNCCCCC(NC(=O)C4C(SCC(C(=O)NC(C(=O)NC(C(=O)NC(C(SCC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N4)C(C)O)C(C(=O)O)O)NC(=O)C(NC(=O)C(NC2=O)C(C)CC)C(C)C)C)C(=O)N3)CO)C)NC(=O)C(CCC(=O)O)[N+](C)(C)C)C)C(=O)O)C(=O)NC(C(=O)NCC(=O)N1)CC5=CC=CC=C5)C)C(C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H]2[C@@H](SC[C@H]3C(=O)N[C@@H](CNCCCC[C@H](NC(=O)[C@H]4[C@@H](SC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@@H](SC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N4)[C@@H](C)O)[C@H](C(=O)O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@@H](C)CC)C(C)C)C)C(=O)N3)CO)C)NC(=O)[C@H](CCC(=O)O)[N+](C)(C)C)C)C(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N1)CC5=CC=CC=C5)C)C(C)C
InChI InChI=1S/C87H137N21O28S3/c1-17-40(7)61-80(127)102-60(39(5)6)79(126)105-66-46(13)138-36-53-74(121)94-50(71(118)93-49(30-47-24-20-19-21-25-47)70(117)89-32-56(111)99-61)31-88-29-23-22-26-48(86(133)134)92-83(130)65-45(12)137-35-52(96-76(123)55(108(14,15)16)27-28-58(113)114)73(120)91-42(9)69(116)95-51(34-109)72(119)104-64(84(131)98-53)44(11)139-37-54(97-78(125)59(38(3)4)101-81(128)62(41(8)18-2)103-85(66)132)75(122)107-67(68(115)87(135)136)77(124)90-33-57(112)100-63(43(10)110)82(129)106-65/h19-21,24-25,38-46,48-55,59-68,88,109-110,115H,17-18,22-23,26-37H2,1-16H3,(H21-,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,111,112,113,114,116,117,118,119,120,121,122,123,124,125,126,127,128,129,130,131,132,133,134,135,136)/p+1/t40-,41-,42-,43+,44-,45-,46-,48-,49-,50-,51-,52-,53-,54-,55-,59-,60-,61-,62-,63-,64+,65+,66+,67-,68+/m0/s1
InChI Key UCUCWKJHBRGGFM-FIKWHDLOSA-O
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C87H138N21O28S3+
Molecular Weight 2022.40 g/mol
Exact Mass 2020.9182314 g/mol
Topological Polar Surface Area (TPSA) 813.00 Ų
XlogP -3.40
Atomic LogP (AlogP) -8.85
H-Bond Acceptor 29
H-Bond Donor 26
Rotatable Bonds 19

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of divamide A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.9641 96.41%
Caco-2 - 0.8604 86.04%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.5498 54.98%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8236 82.36%
OATP1B3 inhibitior + 0.9204 92.04%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9580 95.80%
P-glycoprotein inhibitior + 0.7417 74.17%
P-glycoprotein substrate + 0.8620 86.20%
CYP3A4 substrate + 0.7417 74.17%
CYP2C9 substrate - 0.7979 79.79%
CYP2D6 substrate - 0.8336 83.36%
CYP3A4 inhibition - 0.8694 86.94%
CYP2C9 inhibition - 0.8372 83.72%
CYP2C19 inhibition - 0.8232 82.32%
CYP2D6 inhibition - 0.8941 89.41%
CYP1A2 inhibition - 0.8843 88.43%
CYP2C8 inhibition + 0.7991 79.91%
CYP inhibitory promiscuity - 0.9896 98.96%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6140 61.40%
Eye corrosion - 0.9847 98.47%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7655 76.55%
Skin corrosion - 0.9213 92.13%
Ames mutagenesis - 0.6654 66.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7119 71.19%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6319 63.19%
skin sensitisation - 0.8419 84.19%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8212 82.12%
Acute Oral Toxicity (c) III 0.6233 62.33%
Estrogen receptor binding - 0.5000 50.00%
Androgen receptor binding + 0.7411 74.11%
Thyroid receptor binding + 0.7649 76.49%
Glucocorticoid receptor binding + 0.8174 81.74%
Aromatase binding + 0.8010 80.10%
PPAR gamma + 0.7780 77.80%
Honey bee toxicity - 0.6722 67.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.8159 81.59%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.87% 83.82%
CHEMBL2581 P07339 Cathepsin D 99.69% 98.95%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 99.03% 93.10%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.75% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 98.21% 90.17%
CHEMBL220 P22303 Acetylcholinesterase 97.92% 94.45%
CHEMBL4071 P08311 Cathepsin G 97.76% 94.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 96.89% 91.71%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 96.82% 97.64%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.40% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 94.81% 97.33%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.60% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 93.31% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 93.24% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 92.88% 96.47%
CHEMBL236 P41143 Delta opioid receptor 92.35% 99.35%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.50% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.06% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.58% 91.11%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 88.77% 95.50%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 88.65% 93.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 88.62% 95.50%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.55% 93.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.29% 93.03%
CHEMBL2535 P11166 Glucose transporter 88.18% 98.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 88.12% 96.90%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.10% 99.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.22% 96.61%
CHEMBL226 P30542 Adenosine A1 receptor 86.87% 95.93%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.58% 98.24%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.80% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL2094135 Q96BI3 Gamma-secretase 85.23% 98.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.76% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.95% 98.59%
CHEMBL2443 P49862 Kallikrein 7 83.85% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.79% 95.56%
CHEMBL1801 P00747 Plasminogen 83.77% 92.44%
CHEMBL1075317 P61964 WD repeat-containing protein 5 83.59% 96.33%
CHEMBL1907589 P17787 Neuronal acetylcholine receptor; alpha4/beta2 82.83% 94.55%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 82.80% 94.23%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.48% 92.88%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.19% 95.83%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.96% 100.00%
CHEMBL1255126 O15151 Protein Mdm4 81.59% 90.20%
CHEMBL4633 P22001 Voltage-gated potassium channel subunit Kv1.3 80.16% 100.00%

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 131801640
LOTUS LTS0087969
wikiData Q105270143