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Angustidine

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 1f9f8de9-7708-4e78-9c9a-d017e1fbeb90
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines
IUPAC Name 18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILES (Canonical) CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
SMILES (Isomeric) CC1=CC2=C(C=N1)C(=O)N3CCC4=C(C3=C2)NC5=CC=CC=C45
InChI InChI=1S/C19H15N3O/c1-11-8-12-9-17-18-14(13-4-2-3-5-16(13)21-18)6-7-22(17)19(23)15(12)10-20-11/h2-5,8-10,21H,6-7H2,1H3
InChI Key JCBVEVKMVDYNPQ-UHFFFAOYSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C19H15N3O
Molecular Weight 301.30 g/mol
Exact Mass 301.121512110 g/mol
Topological Polar Surface Area (TPSA) 49.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 3.41
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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40217-50-3
DTXSID90193213
18-methyl-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
18-methyl-3,13,17-triazapentacyclo(11.8.0.02,10.04,9.015,20)henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
RefChem:112745
DTXCID00115704
CHEMBL5315772
Indolo(2',3':3,4)pyrido(1,2-b)(2,7)naphthyridin-5(7H)-one, 8,13-dihydro-2-methyl-
Angustidin
BDBM50608889

2D Structure

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2D Structure of Angustidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.8076 80.76%
Blood Brain Barrier + 0.9317 93.17%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8622 86.22%
OATP2B1 inhibitior - 0.8607 86.07%
OATP1B1 inhibitior + 0.9106 91.06%
OATP1B3 inhibitior + 0.9462 94.62%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior + 0.6295 62.95%
BSEP inhibitior + 0.8600 86.00%
P-glycoprotein inhibitior - 0.6697 66.97%
P-glycoprotein substrate - 0.7253 72.53%
CYP3A4 substrate + 0.6366 63.66%
CYP2C9 substrate - 0.5943 59.43%
CYP2D6 substrate - 0.8368 83.68%
CYP3A4 inhibition + 0.6724 67.24%
CYP2C9 inhibition - 0.9359 93.59%
CYP2C19 inhibition - 0.9343 93.43%
CYP2D6 inhibition - 0.7648 76.48%
CYP1A2 inhibition + 0.9063 90.63%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity + 0.7440 74.40%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7015 70.15%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9893 98.93%
Skin irritation - 0.8162 81.62%
Skin corrosion - 0.9589 95.89%
Ames mutagenesis + 0.5800 58.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5594 55.94%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.7125 71.25%
skin sensitisation - 0.9092 90.92%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.7034 70.34%
Acute Oral Toxicity (c) II 0.5740 57.40%
Estrogen receptor binding + 0.9297 92.97%
Androgen receptor binding - 0.5000 50.00%
Thyroid receptor binding + 0.7862 78.62%
Glucocorticoid receptor binding + 0.8627 86.27%
Aromatase binding + 0.6683 66.83%
PPAR gamma + 0.6336 63.36%
Honey bee toxicity - 0.9255 92.55%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.6254 62.54%

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
CHEMBL5697 Q9GZT9 Egl nine homolog 1 98.83% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.87% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.61% 95.56%
CHEMBL2581 P07339 Cathepsin D 95.38% 98.95%
CHEMBL2535 P11166 Glucose transporter 95.21% 98.75%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.33% 93.99%
CHEMBL3310 Q96DB2 Histone deacetylase 11 94.16% 88.56%
CHEMBL2094121 P14867 GABA-A receptor; alpha-1/beta-3/gamma-2 93.08% 95.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.42% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.31% 94.75%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 91.79% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.69% 99.23%
CHEMBL1781 P11387 DNA topoisomerase I 91.38% 97.00%
CHEMBL4302 P08183 P-glycoprotein 1 90.92% 92.98%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 90.56% 85.49%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.03% 90.08%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 89.40% 96.42%
CHEMBL3524 P56524 Histone deacetylase 4 88.02% 92.97%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 87.06% 96.39%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 86.77% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.52% 86.33%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 85.90% 93.10%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 85.07% 85.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.60% 98.59%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 84.51% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.33% 89.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.67% 96.67%
CHEMBL4208 P20618 Proteasome component C5 80.79% 90.00%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 80.78% 99.23%

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.
Cephalanthus natalensis
Uncaria rhynchophylla

Cross-Links

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PubChem 3084770
NPASS NPC118958
LOTUS LTS0089015
wikiData Q83065919