PlantaeDB Logo
Login Sign-up

Rhizonin A

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 34103490-493d-44a6-9fd9-393a49e3550e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 18-butan-2-yl-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
SMILES (Canonical) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)CC2=COC=C2)C)C)C)CC(C)C)CC3=COC=C3)C)C(C)C)C(C)C
SMILES (Isomeric) CCC(C)C1C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N1)CC2=COC=C2)C)C)C)CC(C)C)CC3=COC=C3)C)C(C)C)C(C)C
InChI InChI=1S/C42H65N7O9/c1-13-26(8)35-39(53)44-33(24(4)5)38(52)45-34(25(6)7)42(56)49(12)31(19-28-14-16-57-21-28)36(50)43-30(18-23(2)3)41(55)47(10)27(9)40(54)48(11)32(37(51)46-35)20-29-15-17-58-22-29/h14-17,21-27,30-35H,13,18-20H2,1-12H3,(H,43,50)(H,44,53)(H,45,52)(H,46,51)
InChI Key MHYASXKHPXOUMD-UHFFFAOYSA-N
Popularity 5 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H65N7O9
Molecular Weight 812.00 g/mol
Exact Mass 811.48437668 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 2.52
H-Bond Acceptor 9
H-Bond Donor 4
Rotatable Bonds 10

Synonyms

Top
85803-92-5
18-butan-2-yl-9,21-bis(furan-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone
CHEBI:188316
DTXSID101006391
18-(Butan-2-yl)-9,21-bis[(furan-3-yl)methyl]-8,14,17,20-tetrahydroxy-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclohenicosa-7,13,16,19-tetraene-2,5,11-trione
18-butan-2-yl-9,21-bis(uran-3-ylmethyl)-1,3,4,10-tetramethyl-6-(2-methylpropyl)-12,15-di(propan-2-yl)-1,4,7,10,13,16,19-heptazacyclohenicosane-2,5,8,11,14,17,20-heptone

2D Structure

Top
2D Structure of Rhizonin A

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8495 84.95%
Caco-2 - 0.8413 84.13%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4651 46.51%
OATP2B1 inhibitior + 0.5715 57.15%
OATP1B1 inhibitior + 0.7866 78.66%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.7868 78.68%
OCT2 inhibitior - 0.8318 83.18%
BSEP inhibitior + 0.7453 74.53%
P-glycoprotein inhibitior + 0.7741 77.41%
P-glycoprotein substrate + 0.7645 76.45%
CYP3A4 substrate + 0.6292 62.92%
CYP2C9 substrate - 0.6075 60.75%
CYP2D6 substrate - 0.8448 84.48%
CYP3A4 inhibition - 0.6675 66.75%
CYP2C9 inhibition - 0.8803 88.03%
CYP2C19 inhibition - 0.8334 83.34%
CYP2D6 inhibition - 0.9068 90.68%
CYP1A2 inhibition - 0.9025 90.25%
CYP2C8 inhibition - 0.6291 62.91%
CYP inhibitory promiscuity - 0.9728 97.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7607 76.07%
Carcinogenicity (trinary) Non-required 0.6480 64.80%
Eye corrosion - 0.9858 98.58%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7619 76.19%
Skin corrosion - 0.9008 90.08%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6848 68.48%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.6284 62.84%
skin sensitisation - 0.8704 87.04%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7850 78.50%
Acute Oral Toxicity (c) III 0.6600 66.00%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.6764 67.64%
Thyroid receptor binding + 0.5715 57.15%
Glucocorticoid receptor binding + 0.7014 70.14%
Aromatase binding + 0.6350 63.50%
PPAR gamma + 0.7602 76.02%
Honey bee toxicity - 0.8242 82.42%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.8824 88.24%

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
CHEMBL2581 P07339 Cathepsin D 99.35% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.10% 97.25%
CHEMBL1949 P62937 Cyclophilin A 96.81% 98.57%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.63% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.00% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.60% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 91.64% 98.59%
CHEMBL221 P23219 Cyclooxygenase-1 91.51% 90.17%
CHEMBL1937 Q92769 Histone deacetylase 2 91.30% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.26% 85.14%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 88.63% 89.67%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.69% 95.56%
CHEMBL4616 Q92847 Ghrelin receptor 86.54% 92.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.29% 90.71%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 85.63% 93.65%
CHEMBL226 P30542 Adenosine A1 receptor 85.51% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.77% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.18% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.78% 93.40%
CHEMBL5896 O75164 Lysine-specific demethylase 4A 81.78% 99.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 81.65% 88.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.99% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.88% 95.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.66% 96.90%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 80.39% 90.93%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163494
LOTUS LTS0179032
wikiData Q83002103