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4-[2-(17,24-Dihydroxy-15-methoxy-7-methyl-3,5,10,19,26-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,17,20,22,24-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic 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 0a918dae-e6ff-4606-883a-82d9d07b4878
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name 4-[2-(17,24-dihydroxy-15-methoxy-7-methyl-3,5,10,19,26-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,17,20,22,24-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic acid
SMILES (Canonical) CC1C(=O)NC(CN1C(=O)CN2C(=CC3=C(C2=O)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C6=C(C7=CC=CC(=O)C7=C(C6=C5OC)O)O)C)C(=O)O
SMILES (Isomeric) CC1C(=O)NC(CN1C(=O)CN2C(=CC3=C(C2=O)C(=O)C4=C(C3=O)C=CC5=C4C(=O)C6=C(C7=CC=CC(=O)C7=C(C6=C5OC)O)O)C)C(=O)O
InChI InChI=1S/C35H25N3O12/c1-12-9-17-24(34(47)37(12)11-20(40)38-10-18(35(48)49)36-33(46)13(38)2)30(44)22-15(27(17)41)7-8-16-23(22)31(45)25-26(32(16)50-3)29(43)21-14(28(25)42)5-4-6-19(21)39/h4-9,13,18,42-43H,10-11H2,1-3H3,(H,36,46)(H,48,49)
InChI Key BHANGVCPMDNAFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H25N3O12
Molecular Weight 679.60 g/mol
Exact Mass 679.14382324 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.46
H-Bond Acceptor 12
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 4-[2-(17,24-Dihydroxy-15-methoxy-7-methyl-3,5,10,19,26-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,17,20,22,24-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6718 67.18%
Caco-2 - 0.8440 84.40%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5423 54.23%
OATP2B1 inhibitior + 0.5779 57.79%
OATP1B1 inhibitior + 0.8598 85.98%
OATP1B3 inhibitior + 0.9164 91.64%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8153 81.53%
P-glycoprotein inhibitior + 0.7482 74.82%
P-glycoprotein substrate + 0.7443 74.43%
CYP3A4 substrate + 0.6929 69.29%
CYP2C9 substrate - 0.6172 61.72%
CYP2D6 substrate - 0.8888 88.88%
CYP3A4 inhibition - 0.7919 79.19%
CYP2C9 inhibition - 0.8087 80.87%
CYP2C19 inhibition - 0.7856 78.56%
CYP2D6 inhibition - 0.8733 87.33%
CYP1A2 inhibition - 0.7295 72.95%
CYP2C8 inhibition + 0.6979 69.79%
CYP inhibitory promiscuity - 0.8728 87.28%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5224 52.24%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9216 92.16%
Skin irritation - 0.8108 81.08%
Skin corrosion - 0.9536 95.36%
Ames mutagenesis + 0.5163 51.63%
Human Ether-a-go-go-Related Gene inhibition - 0.4454 44.54%
Micronuclear + 0.7900 79.00%
Hepatotoxicity - 0.5666 56.66%
skin sensitisation - 0.9190 91.90%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9536 95.36%
Acute Oral Toxicity (c) III 0.6371 63.71%
Estrogen receptor binding + 0.7925 79.25%
Androgen receptor binding + 0.7614 76.14%
Thyroid receptor binding + 0.5861 58.61%
Glucocorticoid receptor binding + 0.7641 76.41%
Aromatase binding + 0.6413 64.13%
PPAR gamma + 0.7066 70.66%
Honey bee toxicity - 0.8560 85.60%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.7181 71.81%

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 98.37% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.63% 86.33%
CHEMBL3192 Q9BY41 Histone deacetylase 8 96.91% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.47% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.71% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.31% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.12% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.37% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.16% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.15% 89.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.13% 92.98%
CHEMBL1937 Q92769 Histone deacetylase 2 89.90% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.65% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 87.83% 99.15%
CHEMBL340 P08684 Cytochrome P450 3A4 87.18% 91.19%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.25% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.93% 94.45%
CHEMBL2535 P11166 Glucose transporter 85.79% 98.75%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 84.26% 100.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.31% 92.94%

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.
Kadsura angustifolia
Schisandra propinqua

Cross-Links

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PubChem 135506423
LOTUS LTS0179025
wikiData Q105140545