PlantaeDB Logo
Login Sign-up

Antibiotic R 106IIa

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 15a79a7f-4c9d-4ec9-a3cc-c37551d9f74c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name 3,6-dibenzyl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,24-bis(2-methylpropyl)-9,12,21-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical) CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)(C)O)C)CC(C)C)C(C)C)C
SMILES (Isomeric) CC(C)CC1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)C)C(C)(C)O)C)CC(C)C)C(C)C)C
InChI InChI=1S/C59H90N8O11/c1-34(2)30-41-54(72)64(14)46(36(5)6)51(69)61-42(31-35(3)4)55(73)66(16)49(59(11,12)77)58(76)78-48(38(9)10)57(75)65(15)47(37(7)8)52(70)62-43(32-39-24-19-17-20-25-39)53(71)63(13)45(33-40-26-21-18-22-27-40)56(74)67-29-23-28-44(67)50(68)60-41/h17-22,24-27,34-38,41-49,77H,23,28-33H2,1-16H3,(H,60,68)(H,61,69)(H,62,70)
InChI Key YIJMITSCVGVDJX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C59H90N8O11
Molecular Weight 1087.40 g/mol
Exact Mass 1086.67290572 g/mol
Topological Polar Surface Area (TPSA) 235.00 Ų
XlogP 8.20
Atomic LogP (AlogP) 3.98
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 12

Synonyms

Top
RefChem:1077077
3,6-dibenzyl-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18,24-bis(2-methylpropyl)-9,12,21-tri(propan-2-yl)-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo(25.3.0)triacontane-2,5,8,11,14,17,20,23,26-nonone
Aureobasidin B
(R)-1-(N-(2-Hydroxy-3-methyl-1-oxobutyl)-N-methyl-L-valine)aureobasidin A
Aureobasidin A, 1-(N-(2-hydroxy-3-methyl-1-oxobutyl)-N-methyl-L-valine)-, (R)-
127939-17-7
SCHEMBL31386631

2D Structure

Top
2D Structure of Antibiotic R 106IIa

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6067 60.67%
Caco-2 - 0.8643 86.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Lysosomes 0.4376 43.76%
OATP2B1 inhibitior - 0.5712 57.12%
OATP1B1 inhibitior + 0.8459 84.59%
OATP1B3 inhibitior + 0.9158 91.58%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9057 90.57%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate + 0.8488 84.88%
CYP3A4 substrate + 0.6924 69.24%
CYP2C9 substrate - 0.6108 61.08%
CYP2D6 substrate - 0.8243 82.43%
CYP3A4 inhibition - 0.6599 65.99%
CYP2C9 inhibition - 0.6654 66.54%
CYP2C19 inhibition - 0.7367 73.67%
CYP2D6 inhibition - 0.8999 89.99%
CYP1A2 inhibition - 0.9493 94.93%
CYP2C8 inhibition + 0.5603 56.03%
CYP inhibitory promiscuity - 0.9421 94.21%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6273 62.73%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.9035 90.35%
Skin irritation - 0.7809 78.09%
Skin corrosion - 0.9260 92.60%
Ames mutagenesis - 0.6554 65.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3722 37.22%
Micronuclear + 0.7200 72.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8966 89.66%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.8462 84.62%
Acute Oral Toxicity (c) III 0.6694 66.94%
Estrogen receptor binding + 0.7861 78.61%
Androgen receptor binding + 0.7467 74.67%
Thyroid receptor binding + 0.6271 62.71%
Glucocorticoid receptor binding + 0.7248 72.48%
Aromatase binding + 0.5682 56.82%
PPAR gamma + 0.8031 80.31%
Honey bee toxicity - 0.7889 78.89%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.9722 97.22%

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 99.89% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.43% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.45% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.38% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.64% 97.64%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.63% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.50% 82.38%
CHEMBL3524 P56524 Histone deacetylase 4 91.36% 92.97%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.87% 96.31%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.73% 90.93%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 89.47% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 89.43% 97.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.77% 97.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.41% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 87.54% 90.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.28% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.55% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 83.55% 95.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.65% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.32% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 82.15% 94.73%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.23% 93.56%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.83% 96.37%

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 3080364
LOTUS LTS0024800
wikiData Q105348868