PlantaeDB Logo
Login Sign-up

Citrusin IV

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 aca485b2-5030-45b5-b60e-d667bc905921
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-[15,21-bis(2-carboxyethyl)-12-(1H-indol-3-ylmethyl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-3-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-6-yl]propanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H55N9O14/c1-20(2)34-41(64)50-16-6-9-29(50)40(63)47-26(11-14-32(54)55)37(60)44-21(3)35(58)46-27(12-15-33(56)57)38(61)48-28(17-22-18-42-24-8-5-4-7-23(22)24)36(59)43-19-30(51)45-25(39(62)49-34)10-13-31(52)53/h4-5,7-8,18,20-21,25-29,34,42H,6,9-17,19H2,1-3H3,(H,43,59)(H,44,60)(H,45,51)(H,46,58)(H,47,63)(H,48,61)(H,49,62)(H,52,53)(H,54,55)(H,56,57)
InChI Key BZZYMYLXSCBOFH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C41H55N9O14
Molecular Weight 897.90 g/mol
Exact Mass 897.38684746 g/mol
Topological Polar Surface Area (TPSA) 352.00 Ų
XlogP -1.00
Atomic LogP (AlogP) -1.99
H-Bond Acceptor 11
H-Bond Donor 11
Rotatable Bonds 12

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of Citrusin IV

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7502 75.02%
Caco-2 - 0.8757 87.57%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7092 70.92%
OATP2B1 inhibitior - 0.7160 71.60%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9339 93.39%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.7227 72.27%
P-glycoprotein inhibitior + 0.7514 75.14%
P-glycoprotein substrate + 0.8315 83.15%
CYP3A4 substrate + 0.6889 68.89%
CYP2C9 substrate - 0.6048 60.48%
CYP2D6 substrate - 0.8447 84.47%
CYP3A4 inhibition - 0.9319 93.19%
CYP2C9 inhibition - 0.8625 86.25%
CYP2C19 inhibition - 0.8236 82.36%
CYP2D6 inhibition - 0.9619 96.19%
CYP1A2 inhibition - 0.9118 91.18%
CYP2C8 inhibition + 0.5358 53.58%
CYP inhibitory promiscuity - 0.8868 88.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.6740 67.40%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.9078 90.78%
Skin irritation - 0.7917 79.17%
Skin corrosion - 0.9438 94.38%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3968 39.68%
Micronuclear + 0.7600 76.00%
Hepatotoxicity - 0.5591 55.91%
skin sensitisation - 0.9077 90.77%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity - 0.8144 81.44%
Acute Oral Toxicity (c) III 0.6189 61.89%
Estrogen receptor binding + 0.8132 81.32%
Androgen receptor binding - 0.5701 57.01%
Thyroid receptor binding + 0.5726 57.26%
Glucocorticoid receptor binding + 0.5495 54.95%
Aromatase binding + 0.6379 63.79%
PPAR gamma + 0.7570 75.70%
Honey bee toxicity - 0.8420 84.20%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.7700 77.00%
Fish aquatic toxicity + 0.7429 74.29%

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 99.69% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.44% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.63% 96.09%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.34% 90.08%
CHEMBL4040 P28482 MAP kinase ERK2 96.13% 83.82%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 95.63% 90.71%
CHEMBL333 P08253 Matrix metalloproteinase-2 95.16% 96.31%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.51% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.41% 95.56%
CHEMBL3310 Q96DB2 Histone deacetylase 11 93.99% 88.56%
CHEMBL4071 P08311 Cathepsin G 90.92% 94.64%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.16% 99.23%
CHEMBL228 P31645 Serotonin transporter 88.66% 95.51%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.23% 95.89%
CHEMBL1902 P62942 FK506-binding protein 1A 87.96% 97.05%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.95% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.96% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.32% 93.03%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.96% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.64% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 84.99% 94.75%
CHEMBL3524 P56524 Histone deacetylase 4 84.08% 92.97%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.02% 94.45%
CHEMBL2443 P49862 Kallikrein 7 82.04% 94.00%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.31% 85.83%
CHEMBL255 P29275 Adenosine A2b receptor 80.80% 98.59%
CHEMBL321 P14780 Matrix metalloproteinase 9 80.64% 92.12%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.34% 82.38%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.12% 96.47%

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 157010093
LOTUS LTS0044245
wikiData Q104950794