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RA-Xviii

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 4664ed5b-1638-442b-865e-ea20bb9fa104
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (1S,4R,7S,10S,13S,16S)-25-hydroxy-24-methoxy-10-[(4-methoxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23(31),24,26,32-hexaene-2,5,8,11,14,30-hexone
SMILES (Canonical) CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=CC(=CC(=C4OC)O)CC(C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
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=CC(=CC(=C4OC)O)C[C@@H](C(=O)N1)N(C2=O)C)C)C)CC5=CC=C(C=C5)OC)C)C
InChI InChI=1S/C41H50N6O10/c1-22-36(49)43-23(2)39(52)45(4)30(17-25-9-13-28(55-7)14-10-25)38(51)44-24(3)40(53)47(6)32-18-26-11-15-29(16-12-26)57-34-21-27(20-33(48)35(34)56-8)19-31(37(50)42-22)46(5)41(32)54/h9-16,20-24,30-32,48H,17-19H2,1-8H3,(H,42,50)(H,43,49)(H,44,51)/t22-,23+,24+,30+,31+,32+/m1/s1
InChI Key JEBXCSWDHPJRMW-LZQLRFBTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C41H50N6O10
Molecular Weight 786.90 g/mol
Exact Mass 786.35884181 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.55
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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CHEMBL404614

2D Structure

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2D Structure of RA-Xviii

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5300 53.00%
Caco-2 - 0.8347 83.47%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Nucleus 0.5800 58.00%
OATP2B1 inhibitior + 0.8589 85.89%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9255 92.55%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8883 88.83%
BSEP inhibitior + 0.9475 94.75%
P-glycoprotein inhibitior + 0.8180 81.80%
P-glycoprotein substrate + 0.8901 89.01%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.7963 79.63%
CYP3A4 inhibition + 0.6923 69.23%
CYP2C9 inhibition - 0.9206 92.06%
CYP2C19 inhibition - 0.9017 90.17%
CYP2D6 inhibition - 0.9099 90.99%
CYP1A2 inhibition - 0.9068 90.68%
CYP2C8 inhibition + 0.6219 62.19%
CYP inhibitory promiscuity - 0.8583 85.83%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6514 65.14%
Eye corrosion - 0.9913 99.13%
Eye irritation - 0.9192 91.92%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9450 94.50%
Ames mutagenesis + 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7627 76.27%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.5375 53.75%
skin sensitisation - 0.9142 91.42%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8459 84.59%
Acute Oral Toxicity (c) III 0.6574 65.74%
Estrogen receptor binding + 0.8047 80.47%
Androgen receptor binding + 0.7460 74.60%
Thyroid receptor binding + 0.6084 60.84%
Glucocorticoid receptor binding + 0.7296 72.96%
Aromatase binding + 0.5894 58.94%
PPAR gamma + 0.7715 77.15%
Honey bee toxicity - 0.7819 78.19%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5500 55.00%
Fish aquatic toxicity + 0.8575 85.75%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.96% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.88% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.33% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.99% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.23% 95.56%
CHEMBL4208 P20618 Proteasome component C5 94.32% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.28% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.97% 99.15%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.92% 99.17%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.56% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.93% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.46% 82.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.29% 97.09%
CHEMBL1902 P62942 FK506-binding protein 1A 86.07% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.65% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.80% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.96% 93.99%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.24% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.19% 95.89%
CHEMBL2535 P11166 Glucose transporter 82.51% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.13% 96.77%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.42% 95.53%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 80.69% 96.69%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.30% 89.00%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.20% 92.68%

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 25033039
NPASS NPC29531
LOTUS LTS0168615
wikiData Q105125951