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3-hydroxy-N-[(1S,7R,11R,14S,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-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

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Internal ID 76f9faf5-5708-4ca4-a970-5a80dc7e3920
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 3-hydroxy-N-[(1S,7R,11R,14S,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-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) CN1C2CSSCC(C(=O)N(C(C(=O)SCC(C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)C(CSC(=O)C(N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
SMILES (Isomeric) CN1[C@@H]2CSSC[C@H](C(=O)N([C@@H](C(=O)SC[C@@H](C(=O)NCC1=O)NC(=O)C3=NC4=CC=CC=C4C=C3O)CSC)C)N(C(=O)CNC(=O)[C@H](CSC(=O)[C@H](N(C2=O)C)CSC)NC(=O)C5=NC6=CC=CC=C6C=C5O)C
InChI InChI=1S/C48H56N10O12S6/c1-55-31-23-75-76-24-32(46(68)58(4)34(22-72-6)48(70)74-19-29(41(63)49-17-37(55)61)53-43(65)39-35(59)15-25-11-7-9-13-27(25)51-39)56(2)38(62)18-50-42(64)30(20-73-47(69)33(21-71-5)57(3)45(31)67)54-44(66)40-36(60)16-26-12-8-10-14-28(26)52-40/h7-16,29-34,59-60H,17-24H2,1-6H3,(H,49,63)(H,50,64)(H,53,65)(H,54,66)/t29-,30-,31+,32+,33+,34+/m0/s1
InChI Key UPGGKUQISSWRJJ-XLTUSUNSSA-N
Popularity 20 references in papers

Physical and Chemical Properties

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Molecular Formula C48H56N10O12S6
Molecular Weight 1157.40 g/mol
Exact Mass 1156.24034430 g/mol
Topological Polar Surface Area (TPSA) 450.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 1.29
H-Bond Acceptor 20
H-Bond Donor 6
Rotatable Bonds 8

Synonyms

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Q27137393

2D Structure

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2D Structure of 3-hydroxy-N-[(1S,7R,11R,14S,20R,24R)-20-[(3-hydroxyquinoline-2-carbonyl)amino]-2,12,15,25-tetramethyl-11,24-bis(methylsulfanylmethyl)-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6775 67.75%
Caco-2 - 0.8608 86.08%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Nucleus 0.4349 43.49%
OATP2B1 inhibitior - 0.8582 85.82%
OATP1B1 inhibitior + 0.8832 88.32%
OATP1B3 inhibitior + 0.9220 92.20%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9587 95.87%
P-glycoprotein inhibitior + 0.7484 74.84%
P-glycoprotein substrate + 0.7171 71.71%
CYP3A4 substrate + 0.6897 68.97%
CYP2C9 substrate - 0.6077 60.77%
CYP2D6 substrate - 0.8694 86.94%
CYP3A4 inhibition - 0.7748 77.48%
CYP2C9 inhibition - 0.7817 78.17%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.8255 82.55%
CYP2C8 inhibition + 0.6754 67.54%
CYP inhibitory promiscuity - 0.9124 91.24%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.6133 61.33%
Eye corrosion - 0.9846 98.46%
Eye irritation - 0.8996 89.96%
Skin irritation - 0.7673 76.73%
Skin corrosion - 0.9271 92.71%
Ames mutagenesis + 0.5200 52.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7346 73.46%
Micronuclear + 0.8200 82.00%
Hepatotoxicity - 0.5767 57.67%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.6498 64.98%
Acute Oral Toxicity (c) III 0.5968 59.68%
Estrogen receptor binding + 0.7838 78.38%
Androgen receptor binding + 0.7782 77.82%
Thyroid receptor binding + 0.6443 64.43%
Glucocorticoid receptor binding + 0.6916 69.16%
Aromatase binding + 0.6776 67.76%
PPAR gamma + 0.7926 79.26%
Honey bee toxicity - 0.7891 78.91%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5100 51.00%
Fish aquatic toxicity + 0.8952 89.52%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 99.36% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.21% 96.09%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.11% 93.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.25% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.22% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.07% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.83% 90.71%
CHEMBL4208 P20618 Proteasome component C5 90.83% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.03% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.97% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 85.63% 96.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.60% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.22% 93.03%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.61% 89.00%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.61% 95.71%
CHEMBL202 P00374 Dihydrofolate reductase 82.88% 89.92%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 81.95% 85.83%
CHEMBL2535 P11166 Glucose transporter 81.90% 98.75%
CHEMBL3038469 P24941 CDK2/Cyclin A 80.21% 91.38%

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.
There are no matching plants.

Cross-Links

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PubChem 70698112
LOTUS LTS0031977
wikiData Q27137393