Yunnanin A

Details

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Internal ID e039d839-b4fb-48b0-891e-95e28ab19eb7
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (3S,6S,15S,24S)-3-benzyl-15-[(4-hydroxyphenyl)methyl]-1,4,10,13,16,19,22-heptazatricyclo[22.3.0.06,10]heptacosane-2,5,11,14,17,20,23-heptone
SMILES (Canonical) C1CC2C(=O)NC(C(=O)N3CCCC3C(=O)NCC(=O)NCC(=O)NC(C(=O)NCC(=O)N2C1)CC4=CC=C(C=C4)O)CC5=CC=CC=C5
SMILES (Isomeric) C1C[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N2C1)CC4=CC=C(C=C4)O)CC5=CC=CC=C5
InChI InChI=1S/C34H41N7O8/c42-23-12-10-22(11-13-23)16-24-31(46)37-20-30(45)40-14-4-9-27(40)33(48)39-25(17-21-6-2-1-3-7-21)34(49)41-15-5-8-26(41)32(47)36-18-28(43)35-19-29(44)38-24/h1-3,6-7,10-13,24-27,42H,4-5,8-9,14-20H2,(H,35,43)(H,36,47)(H,37,46)(H,38,44)(H,39,48)/t24-,25-,26-,27-/m0/s1
InChI Key GIKMZVPXQPZWDF-FWEHEUNISA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H41N7O8
Molecular Weight 675.70 g/mol
Exact Mass 675.30166129 g/mol
Topological Polar Surface Area (TPSA) 206.00 Ų
XlogP 0.50
Atomic LogP (AlogP) -1.51
H-Bond Acceptor 8
H-Bond Donor 6
Rotatable Bonds 4

Synonyms

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CHEMBL452902
DTXSID101045442
Q15427927

2D Structure

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2D Structure of Yunnanin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8062 80.62%
Caco-2 - 0.8976 89.76%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.8026 80.26%
OATP2B1 inhibitior - 0.5753 57.53%
OATP1B1 inhibitior + 0.8630 86.30%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.7314 73.14%
BSEP inhibitior + 0.8398 83.98%
P-glycoprotein inhibitior + 0.7813 78.13%
P-glycoprotein substrate + 0.7682 76.82%
CYP3A4 substrate + 0.6443 64.43%
CYP2C9 substrate - 0.6217 62.17%
CYP2D6 substrate - 0.7361 73.61%
CYP3A4 inhibition - 0.8208 82.08%
CYP2C9 inhibition - 0.8461 84.61%
CYP2C19 inhibition - 0.7280 72.80%
CYP2D6 inhibition - 0.8771 87.71%
CYP1A2 inhibition - 0.9758 97.58%
CYP2C8 inhibition + 0.6879 68.79%
CYP inhibitory promiscuity - 0.9346 93.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.8300 83.00%
Carcinogenicity (trinary) Non-required 0.6600 66.00%
Eye corrosion - 0.9938 99.38%
Eye irritation - 0.9347 93.47%
Skin irritation - 0.7746 77.46%
Skin corrosion - 0.9387 93.87%
Ames mutagenesis - 0.6754 67.54%
Human Ether-a-go-go-Related Gene inhibition - 0.4353 43.53%
Micronuclear + 0.8200 82.00%
Hepatotoxicity + 0.5570 55.70%
skin sensitisation - 0.9164 91.64%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.5832 58.32%
Acute Oral Toxicity (c) III 0.6688 66.88%
Estrogen receptor binding + 0.7358 73.58%
Androgen receptor binding + 0.7636 76.36%
Thyroid receptor binding - 0.4921 49.21%
Glucocorticoid receptor binding - 0.5059 50.59%
Aromatase binding + 0.5522 55.22%
PPAR gamma + 0.6978 69.78%
Honey bee toxicity - 0.8476 84.76%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity + 0.6412 64.12%

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 99.29% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.86% 96.09%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.76% 97.64%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.46% 91.11%
CHEMBL3524 P56524 Histone deacetylase 4 94.02% 92.97%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.43% 85.14%
CHEMBL1902 P62942 FK506-binding protein 1A 93.34% 97.05%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 92.85% 90.93%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.66% 95.56%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 91.63% 82.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.52% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.29% 90.08%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 89.76% 93.00%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.70% 92.67%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.37% 94.45%
CHEMBL3202 P48147 Prolyl endopeptidase 87.54% 90.65%
CHEMBL217 P14416 Dopamine D2 receptor 86.19% 95.62%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 85.95% 91.71%
CHEMBL4447 Q9Y337 Kallikrein 5 84.68% 87.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.88% 97.09%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.72% 96.39%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.61% 86.33%

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.
Stellaria yunnanensis

Cross-Links

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PubChem 44584206
LOTUS LTS0254789
wikiData Q15427927