PlantaeDB Logo
Login Sign-up

Cylindrocyclin 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 092db9ad-a52a-4638-a22e-ab9517351b2c
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(2S)-butan-2-yl]-1,4,6,10,15,19,24-heptamethyl-9,12,18,21,27-pentakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
SMILES (Canonical) CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N1C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C
SMILES (Isomeric) CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N1C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C)CC(C)C)C
InChI InChI=1S/C49H89N9O9/c1-20-31(12)40-49(67)57(18)39(25-30(10)11)44(62)51-33(14)42(60)53-35(21-26(2)3)47(65)55(16)37(23-28(6)7)43(61)50-32(13)41(59)54-36(22-27(4)5)48(66)56(17)38(24-29(8)9)45(63)52-34(15)46(64)58(40)19/h26-40H,20-25H2,1-19H3,(H,50,61)(H,51,62)(H,52,63)(H,53,60)(H,54,59)/t31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChI Key HHRMCEGCINMIBN-QMAXXTOWSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C49H89N9O9
Molecular Weight 948.30 g/mol
Exact Mass 947.67832545 g/mol
Topological Polar Surface Area (TPSA) 227.00 Ų
XlogP 6.40
Atomic LogP (AlogP) 3.07
H-Bond Acceptor 9
H-Bond Donor 5
Rotatable Bonds 12

Synonyms

Top
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-((2S)-butan-2-yl)-1,4,6,10,15,19,24-heptamethyl-9,12,18,21,27-pentakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
(3S,6S,9S,12S,15S,18S,21S,24S,27S)-3-[(2S)-butan-2-yl]-1,4,6,10,15,19,24-heptamethyl-9,12,18,21,27-pentakis(2-methylpropyl)-1,4,7,10,13,16,19,22,25-nonazacycloheptacosane-2,5,8,11,14,17,20,23,26-nonone
RefChem:130073
CHEBI:216186

2D Structure

Top
2D Structure of Cylindrocyclin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8974 89.74%
Caco-2 - 0.8479 84.79%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability + 0.5714 57.14%
Subcellular localzation Lysosomes 0.4372 43.72%
OATP2B1 inhibitior - 0.7175 71.75%
OATP1B1 inhibitior + 0.8061 80.61%
OATP1B3 inhibitior + 0.9061 90.61%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8568 85.68%
BSEP inhibitior + 0.6485 64.85%
P-glycoprotein inhibitior + 0.7439 74.39%
P-glycoprotein substrate + 0.6610 66.10%
CYP3A4 substrate + 0.5489 54.89%
CYP2C9 substrate - 0.5955 59.55%
CYP2D6 substrate - 0.8630 86.30%
CYP3A4 inhibition - 0.7519 75.19%
CYP2C9 inhibition - 0.9129 91.29%
CYP2C19 inhibition - 0.8740 87.40%
CYP2D6 inhibition - 0.9403 94.03%
CYP1A2 inhibition - 0.9184 91.84%
CYP2C8 inhibition - 0.8643 86.43%
CYP inhibitory promiscuity - 0.9951 99.51%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7517 75.17%
Carcinogenicity (trinary) Non-required 0.6558 65.58%
Eye corrosion - 0.9774 97.74%
Eye irritation - 0.8984 89.84%
Skin irritation - 0.7338 73.38%
Skin corrosion - 0.8912 89.12%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4516 45.16%
Micronuclear + 0.6100 61.00%
Hepatotoxicity + 0.6909 69.09%
skin sensitisation - 0.8766 87.66%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7212 72.12%
Nephrotoxicity - 0.6813 68.13%
Acute Oral Toxicity (c) III 0.6742 67.42%
Estrogen receptor binding + 0.7619 76.19%
Androgen receptor binding + 0.6667 66.67%
Thyroid receptor binding + 0.5745 57.45%
Glucocorticoid receptor binding + 0.6526 65.26%
Aromatase binding + 0.6446 64.46%
PPAR gamma + 0.7069 70.69%
Honey bee toxicity - 0.8892 88.92%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.5234 52.34%

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 98.97% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.59% 97.25%
CHEMBL1949 P62937 Cyclophilin A 96.25% 98.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.43% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 94.10% 98.59%
CHEMBL4072 P07858 Cathepsin B 91.67% 93.67%
CHEMBL1937 Q92769 Histone deacetylase 2 91.04% 94.75%
CHEMBL333 P08253 Matrix metalloproteinase-2 89.75% 96.31%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.08% 90.08%
CHEMBL332 P03956 Matrix metalloproteinase-1 89.06% 94.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.30% 95.56%
CHEMBL321 P14780 Matrix metalloproteinase 9 83.60% 92.12%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 83.28% 95.34%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.61% 96.47%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.81% 90.71%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 81.54% 93.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.27% 96.90%

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 16084774
LOTUS LTS0167534
wikiData Q105028524