PlantaeDB Logo
Login Sign-up

3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

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 2cfc5914-60ad-43ff-a76c-acc0d3542f1a
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H56N10O13S6/c1-55-31-22-75-76-23-32(46(68)58(4)34(24-77(6)71)48(70)74-20-30(42(64)50-17-37(55)61)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40)56(2)38(62)18-49-41(63)29(19-73-47(69)33(21-72-5)57(3)45(31)67)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)
InChI Key XRYLVSUVRUMAJZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H56N10O13S6
Molecular Weight 1173.40 g/mol
Exact Mass 1172.23525892 g/mol
Topological Polar Surface Area (TPSA) 461.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.30
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-hydroxy-N-[20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11-(methylsulfanylmethyl)-24-(methylsulfinylmethyl)-3,6,10,13,16,19,23,26-octaoxo-9,22,28,29-tetrathia-2,5,12,15,18,25-hexazabicyclo[12.12.4]triacontan-7-yl]quinoline-2-carboxamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8089 80.89%
Caco-2 - 0.8618 86.18%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Nucleus 0.4514 45.14%
OATP2B1 inhibitior - 0.8577 85.77%
OATP1B1 inhibitior + 0.8642 86.42%
OATP1B3 inhibitior + 0.9260 92.60%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9584 95.84%
P-glycoprotein inhibitior + 0.7473 74.73%
P-glycoprotein substrate + 0.7584 75.84%
CYP3A4 substrate + 0.7067 70.67%
CYP2C9 substrate - 0.8037 80.37%
CYP2D6 substrate - 0.8641 86.41%
CYP3A4 inhibition - 0.5845 58.45%
CYP2C9 inhibition - 0.7650 76.50%
CYP2C19 inhibition - 0.7825 78.25%
CYP2D6 inhibition - 0.8440 84.40%
CYP1A2 inhibition - 0.7805 78.05%
CYP2C8 inhibition + 0.7476 74.76%
CYP inhibitory promiscuity - 0.9062 90.62%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.6300 63.00%
Carcinogenicity (trinary) Non-required 0.6000 60.00%
Eye corrosion - 0.9814 98.14%
Eye irritation - 0.8994 89.94%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7243 72.43%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.6017 60.17%
skin sensitisation - 0.8455 84.55%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.7257 72.57%
Acute Oral Toxicity (c) III 0.5892 58.92%
Estrogen receptor binding + 0.7753 77.53%
Androgen receptor binding + 0.7778 77.78%
Thyroid receptor binding + 0.6481 64.81%
Glucocorticoid receptor binding + 0.6690 66.90%
Aromatase binding + 0.6759 67.59%
PPAR gamma + 0.7940 79.40%
Honey bee toxicity - 0.7436 74.36%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 0.9045 90.45%

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 99.24% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.12% 85.14%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.40% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.81% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.60% 90.71%
CHEMBL4208 P20618 Proteasome component C5 91.46% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.20% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.40% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL202 P00374 Dihydrofolate reductase 86.23% 89.92%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 86.01% 96.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 85.58% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.29% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.61% 89.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 82.87% 95.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 82.36% 91.38%
CHEMBL2535 P11166 Glucose transporter 82.15% 98.75%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 82.07% 85.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.01% 96.90%

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 76038891
LOTUS LTS0077019
wikiData Q104201295