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Indimicin B

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 f1fd024b-3c4c-4a31-b6f2-d848294e64db
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H21Cl2N3/c1-12-20-17(11-28(12)3)24(2)16-10-14(26)6-8-19(16)29(4)23(24)22-21(20)15-9-13(25)5-7-18(15)27-22/h5-11,23,27H,1-4H3/t23-,24+/m1/s1
InChI Key KAAWANRWHLWZFV-RPWUZVMVSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C24H21Cl2N3
Molecular Weight 422.30 g/mol
Exact Mass 421.1112531 g/mol
Topological Polar Surface Area (TPSA) 24.00 Ų
XlogP 5.90
Atomic LogP (AlogP) 6.60
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 0

Synonyms

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(2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
(2S,10R)-7,19-dichloro-3,10,13,14-tetramethyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1(16),4(9),5,7,11,14,17(22),18,20-nonaene
RefChem:148139
CHEMBL3326888
CHEBI:226342

2D Structure

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2D Structure of Indimicin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9887 98.87%
Caco-2 + 0.6530 65.30%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.5046 50.46%
OATP2B1 inhibitior - 0.8519 85.19%
OATP1B1 inhibitior + 0.8122 81.22%
OATP1B3 inhibitior + 0.9475 94.75%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.9785 97.85%
P-glycoprotein inhibitior - 0.4850 48.50%
P-glycoprotein substrate - 0.5594 55.94%
CYP3A4 substrate + 0.6682 66.82%
CYP2C9 substrate + 0.6000 60.00%
CYP2D6 substrate - 0.7152 71.52%
CYP3A4 inhibition + 0.7762 77.62%
CYP2C9 inhibition + 0.6461 64.61%
CYP2C19 inhibition + 0.8529 85.29%
CYP2D6 inhibition + 0.6524 65.24%
CYP1A2 inhibition + 0.8718 87.18%
CYP2C8 inhibition + 0.5214 52.14%
CYP inhibitory promiscuity + 0.9831 98.31%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8219 82.19%
Carcinogenicity (trinary) Danger 0.4259 42.59%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9718 97.18%
Skin irritation - 0.6345 63.45%
Skin corrosion - 0.9180 91.80%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8829 88.29%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6200 62.00%
skin sensitisation - 0.6314 63.14%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.6444 64.44%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.5603 56.03%
Acute Oral Toxicity (c) III 0.4862 48.62%
Estrogen receptor binding + 0.9500 95.00%
Androgen receptor binding + 0.7385 73.85%
Thyroid receptor binding + 0.8981 89.81%
Glucocorticoid receptor binding + 0.9112 91.12%
Aromatase binding + 0.8014 80.14%
PPAR gamma + 0.7642 76.42%
Honey bee toxicity - 0.8738 87.38%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.8100 81.00%
Fish aquatic toxicity + 0.9550 95.50%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.64% 94.45%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 97.10% 97.31%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 96.01% 86.92%
CHEMBL3155 P34969 Serotonin 7 (5-HT7) receptor 93.61% 90.71%
CHEMBL1914 P06276 Butyrylcholinesterase 92.39% 95.00%
CHEMBL240 Q12809 HERG 91.74% 89.76%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.74% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.74% 95.56%
CHEMBL222 P23975 Norepinephrine transporter 88.20% 96.06%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.72% 96.00%
CHEMBL4208 P20618 Proteasome component C5 87.44% 90.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.58% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.47% 95.89%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.21% 85.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 86.16% 96.00%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 85.97% 85.49%
CHEMBL3524 P56524 Histone deacetylase 4 84.82% 92.97%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 84.45% 93.40%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.99% 97.50%
CHEMBL255 P29275 Adenosine A2b receptor 83.82% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.56% 100.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.55% 94.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.05% 90.24%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.94% 89.62%
CHEMBL217 P14416 Dopamine D2 receptor 82.76% 95.62%
CHEMBL284 P27487 Dipeptidyl peptidase IV 82.56% 95.69%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.73% 96.42%
CHEMBL2000 P03952 Plasma kallikrein 81.33% 93.92%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.24% 96.90%
CHEMBL1937 Q92769 Histone deacetylase 2 80.04% 94.75%

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 86342739
LOTUS LTS0224284
wikiData Q105137759