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Cyclonellin

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

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Internal ID bd1352df-0f74-427c-bb06-106fba38791f
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 2-[(3S,6S,9S,15S,18S,21S,24S,27S)-6-[3-(diaminomethylideneamino)propyl]-21-[(1R)-1-hydroxyethyl]-3,24-bis[(4-hydroxyphenyl)methyl]-18-methyl-2,5,8,14,17,20,23,26-octaoxo-1,4,7,13,16,19,22,25-octazatricyclo[25.3.0.09,13]triacontan-15-yl]acetamide
SMILES (Canonical) CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)C(C)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CCCN=C(N)N)CC(=O)N
SMILES (Isomeric) C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)[C@@H](C)O)CC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O)CCCN=C(N)N)CC(=O)N
InChI InChI=1S/C45H62N12O12/c1-23-37(62)53-32(22-35(46)61)44(69)57-19-4-7-33(57)40(65)51-29(6-3-17-49-45(47)48)38(63)54-31(21-26-11-15-28(60)16-12-26)43(68)56-18-5-8-34(56)41(66)52-30(20-25-9-13-27(59)14-10-25)39(64)55-36(24(2)58)42(67)50-23/h9-16,23-24,29-34,36,58-60H,3-8,17-22H2,1-2H3,(H2,46,61)(H,50,67)(H,51,65)(H,52,66)(H,53,62)(H,54,63)(H,55,64)(H4,47,48,49)/t23-,24+,29-,30-,31-,32-,33-,34-,36-/m0/s1
InChI Key QJCLMDOTVMDUCX-ACOBSCFGSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C45H62N12O12
Molecular Weight 963.00 g/mol
Exact Mass 962.46101546 g/mol
Topological Polar Surface Area (TPSA) 383.00 Ų
XlogP -1.70
Atomic LogP (AlogP) -3.88
H-Bond Acceptor 13
H-Bond Donor 12
Rotatable Bonds 11

Synonyms

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CHEMBL508767
NSC731582
NSC-731582

2D Structure

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2D Structure of Cyclonellin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7703 77.03%
Caco-2 - 0.8710 87.10%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.8429 84.29%
Subcellular localzation Mitochondria 0.7144 71.44%
OATP2B1 inhibitior - 0.7133 71.33%
OATP1B1 inhibitior + 0.8474 84.74%
OATP1B3 inhibitior + 0.9384 93.84%
MATE1 inhibitior - 0.7600 76.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9507 95.07%
P-glycoprotein inhibitior + 0.7494 74.94%
P-glycoprotein substrate + 0.8893 88.93%
CYP3A4 substrate + 0.6840 68.40%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.7677 76.77%
CYP3A4 inhibition - 0.9301 93.01%
CYP2C9 inhibition - 0.9099 90.99%
CYP2C19 inhibition - 0.8763 87.63%
CYP2D6 inhibition - 0.9122 91.22%
CYP1A2 inhibition - 0.9166 91.66%
CYP2C8 inhibition + 0.6446 64.46%
CYP inhibitory promiscuity - 0.9867 98.67%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6062 60.62%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9052 90.52%
Skin irritation - 0.7778 77.78%
Skin corrosion - 0.9356 93.56%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4735 47.35%
Micronuclear + 0.9100 91.00%
Hepatotoxicity - 0.5444 54.44%
skin sensitisation - 0.8631 86.31%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.5776 57.76%
Acute Oral Toxicity (c) III 0.5952 59.52%
Estrogen receptor binding + 0.8142 81.42%
Androgen receptor binding + 0.7252 72.52%
Thyroid receptor binding + 0.5666 56.66%
Glucocorticoid receptor binding - 0.4740 47.40%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.7267 72.67%
Honey bee toxicity - 0.8555 85.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7000 70.00%
Fish aquatic toxicity + 0.6889 68.89%

Targets

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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 99.75% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.41% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.07% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.97% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.27% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 95.99% 95.89%
CHEMBL4040 P28482 MAP kinase ERK2 95.53% 83.82%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.24% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 94.13% 90.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 94.04% 90.08%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.29% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 92.84% 82.38%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.05% 97.25%
CHEMBL1902 P62942 FK506-binding protein 1A 90.06% 97.05%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.07% 93.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.05% 100.00%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.78% 90.93%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 87.37% 97.64%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.94% 92.88%
CHEMBL5203 P33316 dUTP pyrophosphatase 84.87% 99.18%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.04% 95.89%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 83.19% 96.69%
CHEMBL4208 P20618 Proteasome component C5 83.09% 90.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.93% 99.17%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 82.18% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.96% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.78% 93.03%
CHEMBL2535 P11166 Glucose transporter 80.73% 98.75%
CHEMBL4616 Q92847 Ghrelin receptor 80.09% 92.00%

Plants that contains it

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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

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PubChem 21576266
LOTUS LTS0111902
wikiData Q105222554