PlantaeDB Logo
Login Sign-up

Anacyclamide E10

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 93eed117-23ff-4ef4-a330-db233822fc52
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(3S,6S,9S,15S,21S,24S,27S,30S,33S)-24-(2-amino-2-oxoethyl)-21-benzyl-6-[(4-hydroxyphenyl)methyl]-3-methyl-30-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32-decaoxo-15-propan-2-yl-1,4,7,13,16,19,22,25,28,31-decazatricyclo[31.3.0.09,13]hexatriacontan-27-yl]propanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C53H74N12O13/c1-28(2)23-35-48(73)58-34(19-20-41(54)67)46(71)60-38(26-42(55)68)49(74)59-36(24-31-11-7-6-8-12-31)45(70)56-27-43(69)63-44(29(3)4)53(78)65-22-10-14-40(65)51(76)62-37(25-32-15-17-33(66)18-16-32)47(72)57-30(5)52(77)64-21-9-13-39(64)50(75)61-35/h6-8,11-12,15-18,28-30,34-40,44,66H,9-10,13-14,19-27H2,1-5H3,(H2,54,67)(H2,55,68)(H,56,70)(H,57,72)(H,58,73)(H,59,74)(H,60,71)(H,61,75)(H,62,76)(H,63,69)/t30-,34-,35-,36-,37-,38-,39-,40-,44-/m0/s1
InChI Key IECYCJGUKYTYQQ-KICVKIPVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

Top
Molecular Formula C53H74N12O13
Molecular Weight 1087.20 g/mol
Exact Mass 1086.54983046 g/mol
Topological Polar Surface Area (TPSA) 380.00 Ų
XlogP 0.10
Atomic LogP (AlogP) -2.45
H-Bond Acceptor 13
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

Top
DTXSID601335379

2D Structure

Top
2D Structure of Anacyclamide E10

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7384 73.84%
Caco-2 - 0.8683 86.83%
Blood Brain Barrier - 0.9750 97.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.5623 56.23%
OATP2B1 inhibitior - 0.7169 71.69%
OATP1B1 inhibitior + 0.8550 85.50%
OATP1B3 inhibitior + 0.9417 94.17%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9463 94.63%
P-glycoprotein inhibitior + 0.7485 74.85%
P-glycoprotein substrate + 0.9047 90.47%
CYP3A4 substrate + 0.6957 69.57%
CYP2C9 substrate - 0.5981 59.81%
CYP2D6 substrate - 0.7959 79.59%
CYP3A4 inhibition - 0.7812 78.12%
CYP2C9 inhibition - 0.8361 83.61%
CYP2C19 inhibition - 0.8151 81.51%
CYP2D6 inhibition - 0.8838 88.38%
CYP1A2 inhibition - 0.9626 96.26%
CYP2C8 inhibition + 0.7261 72.61%
CYP inhibitory promiscuity - 0.9204 92.04%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6303 63.03%
Eye corrosion - 0.9902 99.02%
Eye irritation - 0.9006 90.06%
Skin irritation - 0.7934 79.34%
Skin corrosion - 0.9278 92.78%
Ames mutagenesis - 0.7054 70.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3715 37.15%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.5538 55.38%
skin sensitisation - 0.8930 89.30%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7633 76.33%
Acute Oral Toxicity (c) III 0.5828 58.28%
Estrogen receptor binding + 0.7858 78.58%
Androgen receptor binding + 0.7027 70.27%
Thyroid receptor binding + 0.5472 54.72%
Glucocorticoid receptor binding + 0.6076 60.76%
Aromatase binding + 0.6586 65.86%
PPAR gamma + 0.7975 79.75%
Honey bee toxicity - 0.7640 76.40%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8298 82.98%

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%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.17% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.69% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.31% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.92% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.70% 97.64%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.49% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.46% 95.89%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 93.22% 82.38%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.34% 90.08%
CHEMBL4071 P08311 Cathepsin G 91.72% 94.64%
CHEMBL3524 P56524 Histone deacetylase 4 91.49% 92.97%
CHEMBL4040 P28482 MAP kinase ERK2 91.06% 83.82%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.90% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.95% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.66% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 87.17% 82.69%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 86.95% 95.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 86.71% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.71% 86.33%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.31% 90.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.93% 97.14%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 85.45% 99.09%
CHEMBL1902 P62942 FK506-binding protein 1A 85.24% 97.05%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.70% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.21% 97.33%
CHEMBL4208 P20618 Proteasome component C5 82.19% 90.00%
CHEMBL4447 Q9Y337 Kallikrein 5 81.88% 87.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.39% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.31% 99.17%

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 146684871
LOTUS LTS0001288
wikiData Q105111705