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Alantryphenone

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 75247d91-a306-40c6-a199-047e267de812
Taxonomy Organoheterocyclic compounds > Pyridopyrimidines
IUPAC Name (1R,2'R,3'aS,12R,16R)-2'-benzyl-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
SMILES (Canonical) CC12C3=NC4=CC=CC=C4C(=O)N3C(CC15C6NC(C(=O)N6C7=CC=CC=C57)CC8=CC=CC=C8)C(=O)N2
SMILES (Isomeric) C[C@]12C3=NC4=CC=CC=C4C(=O)N3[C@H](C[C@]15[C@H]6N[C@@H](C(=O)N6C7=CC=CC=C57)CC8=CC=CC=C8)C(=O)N2
InChI InChI=1S/C30H25N5O3/c1-29-27-31-20-13-7-5-11-18(20)25(37)35(27)23(24(36)33-29)16-30(29)19-12-6-8-14-22(19)34-26(38)21(32-28(30)34)15-17-9-3-2-4-10-17/h2-14,21,23,28,32H,15-16H2,1H3,(H,33,36)/t21-,23-,28+,29+,30+/m1/s1
InChI Key XGALXCIYIXMPKV-FUYNQFFVSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C30H25N5O3
Molecular Weight 503.50 g/mol
Exact Mass 503.19573968 g/mol
Topological Polar Surface Area (TPSA) 94.10 Ų
XlogP 2.80
Atomic LogP (AlogP) 2.51
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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(1R,2'R,3'aS,12R,16R)-2'-benzyl-12-methylspiro[2,10,13-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo[1,2-a]indole]-1',3,14-trione
(1R,2'R,3'aS,12R,16R)-2'-benzyl-12-methylspiro(2,10,13-triazatetracyclo(10.2.2.02,11.04,9)hexadeca-4,6,8,10-tetraene-16,4'-3,3a-dihydro-2H-imidazo(1,2-a)indole)-1',3,14-trione
RefChem:110488
CHEBI:207364

2D Structure

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2D Structure of Alantryphenone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9925 99.25%
Caco-2 - 0.8311 83.11%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5143 51.43%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8755 87.55%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8464 84.64%
BSEP inhibitior + 0.9887 98.87%
P-glycoprotein inhibitior + 0.8369 83.69%
P-glycoprotein substrate + 0.6718 67.18%
CYP3A4 substrate + 0.7098 70.98%
CYP2C9 substrate - 0.7872 78.72%
CYP2D6 substrate - 0.8744 87.44%
CYP3A4 inhibition + 0.6141 61.41%
CYP2C9 inhibition - 0.5104 51.04%
CYP2C19 inhibition - 0.6084 60.84%
CYP2D6 inhibition - 0.8157 81.57%
CYP1A2 inhibition - 0.6330 63.30%
CYP2C8 inhibition + 0.5991 59.91%
CYP inhibitory promiscuity + 0.7319 73.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6294 62.94%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9786 97.86%
Skin irritation - 0.8200 82.00%
Skin corrosion - 0.9515 95.15%
Ames mutagenesis + 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8856 88.56%
Micronuclear + 0.8900 89.00%
Hepatotoxicity + 0.7500 75.00%
skin sensitisation - 0.8924 89.24%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8111 81.11%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity + 0.6552 65.52%
Acute Oral Toxicity (c) II 0.4483 44.83%
Estrogen receptor binding + 0.7107 71.07%
Androgen receptor binding + 0.7576 75.76%
Thyroid receptor binding + 0.6312 63.12%
Glucocorticoid receptor binding + 0.6936 69.36%
Aromatase binding - 0.5118 51.18%
PPAR gamma + 0.7648 76.48%
Honey bee toxicity - 0.7982 79.82%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.6803 68.03%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.97% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.86% 85.14%
CHEMBL2581 P07339 Cathepsin D 97.35% 98.95%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.58% 97.64%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.32% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.33% 92.67%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.11% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.81% 97.09%
CHEMBL5805 Q9NR97 Toll-like receptor 8 90.59% 96.25%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.79% 86.33%
CHEMBL1741221 Q9Y4P1 Cysteine protease ATG4B 89.67% 87.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 89.51% 94.62%
CHEMBL1937 Q92769 Histone deacetylase 2 89.14% 94.75%
CHEMBL255 P29275 Adenosine A2b receptor 87.30% 98.59%
CHEMBL228 P31645 Serotonin transporter 87.05% 95.51%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.77% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 82.72% 90.17%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.63% 94.45%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 82.31% 95.00%
CHEMBL1914 P06276 Butyrylcholinesterase 81.47% 95.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.68% 95.50%
CHEMBL204 P00734 Thrombin 80.39% 96.01%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.23% 94.00%

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.
There are no matching plants.

Cross-Links

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PubChem 139586855
LOTUS LTS0259745
wikiData Q77516163