PlantaeDB Logo
Login Sign-up

cyclo[Ala-bAla-D-Leu-D-N(Me)aIle-Thr-bAla-D-Leu-N(Me)Ile-bAla-D-Val-N(Me)Val]

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 0303c70a-a5c3-435e-948b-ecea665fa331
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (3S,6R,9R,16S,19S,22R,29S,32R)-6,29-bis[(2S)-butan-2-yl]-3-[(1R)-1-hydroxyethyl]-7,16,20,30-tetramethyl-9,32-bis(2-methylpropyl)-19,22-di(propan-2-yl)-1,4,7,10,14,17,20,23,27,30,33-undecazacyclohexatriacontane-2,5,8,11,15,18,21,24,28,31,34-undecone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H95N11O12/c1-18-32(11)44-48(71)56-25-22-40(68)60-41(30(7)8)53(76)62(15)43(31(9)10)49(72)57-34(13)46(69)54-23-20-38(66)59-37(27-29(5)6)52(75)64(17)45(33(12)19-2)50(73)61-42(35(14)65)47(70)55-24-21-39(67)58-36(26-28(3)4)51(74)63(44)16/h28-37,41-45,65H,18-27H2,1-17H3,(H,54,69)(H,55,70)(H,56,71)(H,57,72)(H,58,67)(H,59,66)(H,60,68)(H,61,73)/t32-,33-,34-,35+,36+,37+,41+,42-,43-,44-,45+/m0/s1
InChI Key NBLJRHLSLOVDIO-HPWJQNCCSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H95N11O12
Molecular Weight 1078.40 g/mol
Exact Mass 1077.71616751 g/mol
Topological Polar Surface Area (TPSA) 314.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 0.32
H-Bond Acceptor 12
H-Bond Donor 9
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of cyclo[Ala-bAla-D-Leu-D-N(Me)aIle-Thr-bAla-D-Leu-N(Me)Ile-bAla-D-Val-N(Me)Val]

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5982 59.82%
Caco-2 - 0.8568 85.68%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6018 60.18%
OATP2B1 inhibitior - 0.8590 85.90%
OATP1B1 inhibitior + 0.8037 80.37%
OATP1B3 inhibitior + 0.8423 84.23%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9750 97.50%
BSEP inhibitior + 0.9203 92.03%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate + 0.8111 81.11%
CYP3A4 substrate + 0.6357 63.57%
CYP2C9 substrate - 0.6031 60.31%
CYP2D6 substrate - 0.8363 83.63%
CYP3A4 inhibition - 0.7827 78.27%
CYP2C9 inhibition - 0.8806 88.06%
CYP2C19 inhibition - 0.8751 87.51%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition - 0.9297 92.97%
CYP2C8 inhibition - 0.6901 69.01%
CYP inhibitory promiscuity - 0.9945 99.45%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.6151 61.51%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.8978 89.78%
Skin irritation - 0.7782 77.82%
Skin corrosion - 0.9084 90.84%
Ames mutagenesis - 0.7237 72.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4696 46.96%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.6500 65.00%
skin sensitisation - 0.8845 88.45%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.8454 84.54%
Acute Oral Toxicity (c) III 0.6946 69.46%
Estrogen receptor binding + 0.7913 79.13%
Androgen receptor binding + 0.6639 66.39%
Thyroid receptor binding + 0.5815 58.15%
Glucocorticoid receptor binding + 0.6476 64.76%
Aromatase binding + 0.6470 64.70%
PPAR gamma + 0.7683 76.83%
Honey bee toxicity - 0.7958 79.58%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.9165 91.65%

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 99.71% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.06% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.76% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 96.09% 98.59%
CHEMBL1949 P62937 Cyclophilin A 94.18% 98.57%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.86% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.45% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 92.38% 94.75%
CHEMBL226 P30542 Adenosine A1 receptor 90.87% 95.93%
CHEMBL228 P31645 Serotonin transporter 90.23% 95.51%
CHEMBL4588 P22894 Matrix metalloproteinase 8 89.92% 94.66%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 89.33% 90.93%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.06% 94.50%
CHEMBL2996 Q05655 Protein kinase C delta 87.94% 97.79%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.08% 90.71%
CHEMBL4208 P20618 Proteasome component C5 86.07% 90.00%
CHEMBL2443 P49862 Kallikrein 7 85.87% 94.00%
CHEMBL333 P08253 Matrix metalloproteinase-2 84.15% 96.31%
CHEMBL4616 Q92847 Ghrelin receptor 84.03% 92.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.43% 89.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 83.29% 82.38%
CHEMBL3310 Q96DB2 Histone deacetylase 11 83.14% 88.56%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.71% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 82.54% 92.12%
CHEMBL4461 Q9NTG7 NAD-dependent deacetylase sirtuin 3 82.46% 94.36%
CHEMBL299 P17252 Protein kinase C alpha 82.29% 98.03%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.21% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.16% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.43% 93.56%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.38% 90.24%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.20% 93.00%

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 15488893
LOTUS LTS0132722
wikiData Q105176835