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Heptarhizin

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 e43a9125-4844-4ed1-af46-f82804f2491c
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S)-2-acetamido-N-[(3S,6R,9S,12R,15R,18S,19R)-15-[(4-hydroxyphenyl)methyl]-6,9,12,19-tetramethyl-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]-4-methylpentanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C35H53N7O10/c1-16(2)14-25(39-22(9)43)33(49)42-28-21(8)52-35(51)27(17(3)4)41-31(47)20(7)37-29(45)18(5)36-30(46)19(6)38-32(48)26(40-34(28)50)15-23-10-12-24(44)13-11-23/h10-13,16-21,25-28,44H,14-15H2,1-9H3,(H,36,46)(H,37,45)(H,38,48)(H,39,43)(H,40,50)(H,41,47)(H,42,49)/t18-,19+,20+,21+,25-,26+,27-,28-/m0/s1
InChI Key HRNMZVVUGNGSBC-GZIXTQCFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C35H53N7O10
Molecular Weight 731.80 g/mol
Exact Mass 731.38539091 g/mol
Topological Polar Surface Area (TPSA) 250.00 Ų
XlogP 1.70
Atomic LogP (AlogP) -0.94
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Heptarhizin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7823 78.23%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.5447 54.47%
OATP2B1 inhibitior + 0.8497 84.97%
OATP1B1 inhibitior + 0.8342 83.42%
OATP1B3 inhibitior + 0.9212 92.12%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9568 95.68%
BSEP inhibitior + 0.9353 93.53%
P-glycoprotein inhibitior + 0.7425 74.25%
P-glycoprotein substrate + 0.9270 92.70%
CYP3A4 substrate + 0.6573 65.73%
CYP2C9 substrate - 0.7948 79.48%
CYP2D6 substrate - 0.8315 83.15%
CYP3A4 inhibition - 0.7683 76.83%
CYP2C9 inhibition - 0.8628 86.28%
CYP2C19 inhibition - 0.8915 89.15%
CYP2D6 inhibition - 0.9227 92.27%
CYP1A2 inhibition - 0.9300 93.00%
CYP2C8 inhibition + 0.5144 51.44%
CYP inhibitory promiscuity - 0.9611 96.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7411 74.11%
Carcinogenicity (trinary) Non-required 0.6617 66.17%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9166 91.66%
Skin irritation - 0.8026 80.26%
Skin corrosion - 0.9511 95.11%
Ames mutagenesis - 0.5600 56.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6898 68.98%
Micronuclear + 0.7900 79.00%
Hepatotoxicity + 0.5274 52.74%
skin sensitisation - 0.8578 85.78%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity + 0.5285 52.85%
Acute Oral Toxicity (c) III 0.6006 60.06%
Estrogen receptor binding + 0.7295 72.95%
Androgen receptor binding + 0.7228 72.28%
Thyroid receptor binding + 0.5939 59.39%
Glucocorticoid receptor binding + 0.6672 66.72%
Aromatase binding + 0.6141 61.41%
PPAR gamma + 0.7218 72.18%
Honey bee toxicity - 0.8171 81.71%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity + 0.7770 77.70%

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 99.35% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.01% 96.61%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 98.64% 93.10%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 97.42% 90.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 96.66% 90.08%
CHEMBL4072 P07858 Cathepsin B 96.49% 93.67%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.69% 83.10%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.05% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.49% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.27% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 91.69% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.22% 99.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.93% 94.45%
CHEMBL1949 P62937 Cyclophilin A 88.66% 98.57%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.31% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 86.11% 98.59%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.33% 97.14%
CHEMBL2094135 Q96BI3 Gamma-secretase 84.94% 98.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.61% 95.56%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 83.86% 85.11%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.08% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 82.52% 89.67%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.06% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.89% 97.09%
CHEMBL268 P43235 Cathepsin K 81.68% 96.85%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 81.06% 85.00%
CHEMBL259 P32245 Melanocortin receptor 4 80.95% 95.38%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 80.90% 97.64%
CHEMBL1255126 O15151 Protein Mdm4 80.70% 90.20%
CHEMBL2413 P32246 C-C chemokine receptor type 1 80.00% 89.50%

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 139591577
LOTUS LTS0214971
wikiData Q105032744