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3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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

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 42b6e91e-3295-4358-804e-a55ca93f76ac
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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)
SMILES (Isomeric)
InChI InChI=1S/C42H50N6O11/c1-23-37(52)45-30(16-18-36(50)51)41(56)46(3)31(19-25-7-12-28(58-6)13-8-25)39(54)44-24(2)40(55)48(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)49)21-32(38(53)43-23)47(4)42(33)57/h7-15,17,22-24,30-33,49H,16,18-21H2,1-6H3,(H,43,53)(H,44,54)(H,45,52)(H,50,51)/t23-,24+,30+,31+,32+,33+/m1/s1
InChI Key JYSZOVOBXGDGIQ-YQPHQQCRSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C42H50N6O11
Molecular Weight 814.90 g/mol
Exact Mass 814.35375643 g/mol
Topological Polar Surface Area (TPSA) 224.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5901 59.01%
Caco-2 - 0.8518 85.18%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Nucleus 0.4852 48.52%
OATP2B1 inhibitior - 0.5656 56.56%
OATP1B1 inhibitior + 0.8386 83.86%
OATP1B3 inhibitior + 0.9168 91.68%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8640 86.40%
BSEP inhibitior + 0.9514 95.14%
P-glycoprotein inhibitior + 0.7921 79.21%
P-glycoprotein substrate + 0.9143 91.43%
CYP3A4 substrate + 0.7030 70.30%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8304 83.04%
CYP3A4 inhibition + 0.6782 67.82%
CYP2C9 inhibition - 0.8518 85.18%
CYP2C19 inhibition - 0.8521 85.21%
CYP2D6 inhibition - 0.9280 92.80%
CYP1A2 inhibition - 0.8881 88.81%
CYP2C8 inhibition + 0.7002 70.02%
CYP inhibitory promiscuity - 0.9138 91.38%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6398 63.98%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.9177 91.77%
Skin irritation - 0.7966 79.66%
Skin corrosion - 0.9424 94.24%
Ames mutagenesis - 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3669 36.69%
Micronuclear + 0.7500 75.00%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.9047 90.47%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8639 86.39%
Acute Oral Toxicity (c) III 0.6874 68.74%
Estrogen receptor binding + 0.8457 84.57%
Androgen receptor binding + 0.7791 77.91%
Thyroid receptor binding + 0.6379 63.79%
Glucocorticoid receptor binding + 0.7112 71.12%
Aromatase binding + 0.5796 57.96%
PPAR gamma + 0.7903 79.03%
Honey bee toxicity - 0.7843 78.43%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.7419 74.19%

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
CHEMBL2581 P07339 Cathepsin D 99.44% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.27% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.15% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.75% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.31% 94.45%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.61% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.52% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.47% 99.17%
CHEMBL4208 P20618 Proteasome component C5 93.72% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.07% 86.33%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.90% 93.40%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.62% 90.71%
CHEMBL1902 P62942 FK506-binding protein 1A 88.39% 97.05%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.97% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 86.59% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.50% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.45% 94.00%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 84.02% 82.38%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.83% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.23% 97.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.25% 97.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.35% 99.23%
CHEMBL4330 Q9NS75 Cysteinyl leukotriene receptor 2 80.04% 98.00%

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.
Rubia cordifolia

Cross-Links

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PubChem 14999349
LOTUS LTS0246044
wikiData Q105137197