RA-Xxiii

Details

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Internal ID 285a0147-7d0c-47ce-b420-d8b2bfd5f0e2
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[(1S,4R,7S,10S,13S,16S)-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanamide
SMILES (Canonical) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N
SMILES (Isomeric) C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)OC)C)C)CC5=CC=C(C=C5)OC)C)CCC(=O)N
InChI InChI=1S/C43H53N7O10/c1-24-38(52)47-31(17-19-37(44)51)42(56)48(3)32(20-26-8-13-29(58-6)14-9-26)40(54)46-25(2)41(55)50(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)59-7)22-33(39(53)45-24)49(4)43(34)57/h8-16,18,23-25,31-34H,17,19-22H2,1-7H3,(H2,44,51)(H,45,53)(H,46,54)(H,47,52)/t24-,25+,31+,32+,33+,34+/m1/s1
InChI Key NVVKJVRGFPYRDV-DETZFJOKSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C43H53N7O10
Molecular Weight 827.90 g/mol
Exact Mass 827.38539091 g/mol
Topological Polar Surface Area (TPSA) 219.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.09
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 7

Synonyms

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3-[(1S,4R,7S,10S,13S,16S)-24-Methoxy-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanamide

2D Structure

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2D Structure of RA-Xxiii

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7867 78.67%
Caco-2 - 0.8407 84.07%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Nucleus 0.5841 58.41%
OATP2B1 inhibitior + 0.5776 57.76%
OATP1B1 inhibitior + 0.8494 84.94%
OATP1B3 inhibitior + 0.9329 93.29%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8140 81.40%
BSEP inhibitior + 0.9774 97.74%
P-glycoprotein inhibitior + 0.8129 81.29%
P-glycoprotein substrate + 0.9107 91.07%
CYP3A4 substrate + 0.7141 71.41%
CYP2C9 substrate - 0.8009 80.09%
CYP2D6 substrate - 0.8199 81.99%
CYP3A4 inhibition + 0.8876 88.76%
CYP2C9 inhibition - 0.8497 84.97%
CYP2C19 inhibition - 0.7722 77.22%
CYP2D6 inhibition - 0.9307 93.07%
CYP1A2 inhibition - 0.8606 86.06%
CYP2C8 inhibition + 0.7101 71.01%
CYP inhibitory promiscuity - 0.8830 88.30%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6198 61.98%
Eye corrosion - 0.9899 98.99%
Eye irritation - 0.9158 91.58%
Skin irritation - 0.7956 79.56%
Skin corrosion - 0.9375 93.75%
Ames mutagenesis + 0.5500 55.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7808 78.08%
Micronuclear + 0.7300 73.00%
Hepatotoxicity - 0.5323 53.23%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.8723 87.23%
Acute Oral Toxicity (c) III 0.6920 69.20%
Estrogen receptor binding + 0.8236 82.36%
Androgen receptor binding + 0.7634 76.34%
Thyroid receptor binding + 0.6247 62.47%
Glucocorticoid receptor binding + 0.7044 70.44%
Aromatase binding + 0.6102 61.02%
PPAR gamma + 0.7669 76.69%
Honey bee toxicity - 0.7569 75.69%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity - 0.4256 42.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.67% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.41% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.77% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.03% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.04% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.60% 99.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.60% 85.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.97% 86.33%
CHEMBL4208 P20618 Proteasome component C5 93.78% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.28% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.78% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.10% 97.09%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 90.44% 93.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.22% 94.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.15% 95.50%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.44% 97.53%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.19% 90.71%
CHEMBL3492 P49721 Proteasome Macropain subunit 85.65% 90.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.51% 95.89%
CHEMBL2535 P11166 Glucose transporter 85.27% 98.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 85.02% 97.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.81% 90.95%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.60% 82.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.53% 92.94%
CHEMBL1902 P62942 FK506-binding protein 1A 83.06% 97.05%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.11% 91.07%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.59% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.85% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.66% 96.95%
CHEMBL340 P08684 Cytochrome P450 3A4 80.20% 91.19%

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.
Rubia cordifolia

Cross-Links

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PubChem 24857930
LOTUS LTS0255309
wikiData Q105186441