PlantaeDB Logo
Login Sign-up

Rubiyunnanin E

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 dd6c339f-fa2a-40cf-86a7-f8cfe6b6128d
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-hydroxy-10-[(3-hydroxy-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]propanoic acid
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)O)C)C)CC5=CC(=C(C=C5)OC)O)C)CCC(=O)O
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)O)C)C)CC5=CC(=C(C=C5)OC)O)C)CCC(=O)O
InChI InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)/t22-,23+,28+,29+,30+,31+/m1/s1
InChI Key TYSYMXAEZUPUSF-CDKRWXGESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C42H50N6O12
Molecular Weight 830.90 g/mol
Exact Mass 830.34867105 g/mol
Topological Polar Surface Area (TPSA) 244.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 1.09
H-Bond Acceptor 11
H-Bond Donor 6
Rotatable Bonds 6

Synonyms

Top
CHEMBL1288984

2D Structure

Top
2D Structure of Rubiyunnanin E

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.7692 76.92%
Caco-2 - 0.8534 85.34%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Nucleus 0.4499 44.99%
OATP2B1 inhibitior - 0.5698 56.98%
OATP1B1 inhibitior + 0.8495 84.95%
OATP1B3 inhibitior + 0.9186 91.86%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8390 83.90%
BSEP inhibitior + 0.9247 92.47%
P-glycoprotein inhibitior + 0.7804 78.04%
P-glycoprotein substrate + 0.8857 88.57%
CYP3A4 substrate + 0.7003 70.03%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8304 83.04%
CYP3A4 inhibition + 0.6153 61.53%
CYP2C9 inhibition - 0.8440 84.40%
CYP2C19 inhibition - 0.8252 82.52%
CYP2D6 inhibition - 0.9185 91.85%
CYP1A2 inhibition - 0.8927 89.27%
CYP2C8 inhibition + 0.7278 72.78%
CYP inhibitory promiscuity - 0.8700 87.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6295 62.95%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7928 79.28%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4174 41.74%
Micronuclear + 0.7400 74.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9072 90.72%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8342 83.42%
Acute Oral Toxicity (c) III 0.6630 66.30%
Estrogen receptor binding + 0.8460 84.60%
Androgen receptor binding + 0.7475 74.75%
Thyroid receptor binding + 0.6181 61.81%
Glucocorticoid receptor binding + 0.6891 68.91%
Aromatase binding + 0.5811 58.11%
PPAR gamma + 0.7868 78.68%
Honey bee toxicity - 0.7584 75.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7697 76.97%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.48% 96.09%
CHEMBL2581 P07339 Cathepsin D 99.33% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.03% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.23% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.92% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.21% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.65% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.33% 86.33%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 90.97% 82.38%
CHEMBL1902 P62942 FK506-binding protein 1A 90.91% 97.05%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.25% 99.15%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 89.03% 90.71%
CHEMBL217 P14416 Dopamine D2 receptor 88.74% 95.62%
CHEMBL340 P08684 Cytochrome P450 3A4 88.69% 91.19%
CHEMBL4208 P20618 Proteasome component C5 88.16% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.03% 89.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.49% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.11% 94.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 84.70% 89.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.40% 95.89%
CHEMBL1255126 O15151 Protein Mdm4 84.38% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 83.42% 94.75%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.68% 85.83%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 80.79% 93.40%
CHEMBL2535 P11166 Glucose transporter 80.44% 98.75%

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.
Rubia yunnanensis

Cross-Links

Top
PubChem 52944621
NPASS NPC64140
ChEMBL CHEMBL1288984
LOTUS LTS0023095
wikiData Q105267714