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Holyrine A

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 ee22811a-1ad4-47d7-957e-953057e3e54f
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1
InChI Key QNQXRLNOOGRQEB-FUJFFIKUSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C26H24N4O3
Molecular Weight 440.50 g/mol
Exact Mass 440.18484064 g/mol
Topological Polar Surface Area (TPSA) 105.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 3.67
H-Bond Acceptor 5
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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3-[(2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
3-((2R,4R,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
RefChem:146682
249512-77-4
CHEMBL4214897
SCHEMBL30885079
CHEBI:176941
BDBM50547728
C21127

2D Structure

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2D Structure of Holyrine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8869 88.69%
Caco-2 - 0.7076 70.76%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.4031 40.31%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9005 90.05%
OATP1B3 inhibitior + 0.9452 94.52%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8779 87.79%
BSEP inhibitior + 0.9728 97.28%
P-glycoprotein inhibitior + 0.7295 72.95%
P-glycoprotein substrate + 0.7014 70.14%
CYP3A4 substrate + 0.6529 65.29%
CYP2C9 substrate - 0.7921 79.21%
CYP2D6 substrate - 0.7659 76.59%
CYP3A4 inhibition - 0.8471 84.71%
CYP2C9 inhibition - 0.7164 71.64%
CYP2C19 inhibition - 0.7846 78.46%
CYP2D6 inhibition - 0.8509 85.09%
CYP1A2 inhibition - 0.8115 81.15%
CYP2C8 inhibition + 0.6463 64.63%
CYP inhibitory promiscuity - 0.7236 72.36%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5755 57.55%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9915 99.15%
Skin irritation - 0.7995 79.95%
Skin corrosion - 0.9397 93.97%
Ames mutagenesis + 0.7336 73.36%
Human Ether-a-go-go-Related Gene inhibition - 0.4203 42.03%
Micronuclear + 0.8700 87.00%
Hepatotoxicity + 0.6552 65.52%
skin sensitisation - 0.8865 88.65%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.8183 81.83%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.8032 80.32%
Androgen receptor binding + 0.6470 64.70%
Thyroid receptor binding + 0.6086 60.86%
Glucocorticoid receptor binding + 0.7358 73.58%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.8126 81.26%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6000 60.00%
Fish aquatic toxicity - 0.7910 79.10%

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
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.75% 81.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.32% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.05% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 98.04% 87.16%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.01% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.48% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.22% 95.56%
CHEMBL2581 P07339 Cathepsin D 96.98% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.14% 97.09%
CHEMBL3384 Q16512 Protein kinase N1 95.84% 80.71%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.38% 83.10%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.00% 93.99%
CHEMBL299 P17252 Protein kinase C alpha 93.99% 98.03%
CHEMBL255 P29275 Adenosine A2b receptor 92.96% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.21% 90.08%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.90% 85.14%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 89.98% 88.00%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 89.00% 80.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.51% 93.03%
CHEMBL1951 P21397 Monoamine oxidase A 88.13% 91.49%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.01% 96.00%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 86.51% 80.96%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.50% 99.23%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 86.46% 94.29%
CHEMBL4208 P20618 Proteasome component C5 86.43% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.90% 95.89%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.72% 88.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.82% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.80% 85.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.69% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 82.03% 96.39%
CHEMBL2535 P11166 Glucose transporter 80.94% 98.75%

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 10503251
LOTUS LTS0254290
wikiData Q76415760