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Indotertine 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 9366d74a-a1ed-43bb-99da-6bd092f9ffe8
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles
IUPAC Name (1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C33H45N3O3/c1-20(2)28-29(38)34-24(30(39)35(28)6)18-33-17-23-21(12-13-26-31(3,4)14-9-15-32(23,26)5)16-27(33)36(19-37)25-11-8-7-10-22(25)33/h7-8,10-11,16,19-20,23-24,26-28H,9,12-15,17-18H2,1-6H3,(H,34,38)/t23-,24-,26-,27+,28-,32+,33-/m0/s1
InChI Key CLQRSQVWBQMYTC-OESDABHNSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C33H45N3O3
Molecular Weight 531.70 g/mol
Exact Mass 531.34609231 g/mol
Topological Polar Surface Area (TPSA) 69.70 Ų
XlogP 6.00
Atomic LogP (AlogP) 5.21
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-(((2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl)methyl)-10-azapentacyclo(11.8.0.03,11.04,9.016,21)henicosa-4,6,8,12-tetraene-10-carbaldehyde
(1S,3S,11R,16S,21S)-17,17,21-trimethyl-3-[[(2S,5S)-4-methyl-3,6-dioxo-5-propan-2-ylpiperazin-2-yl]methyl]-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-4,6,8,12-tetraene-10-carbaldehyde
RefChem:148238
CHEMBL2333540
CHEBI:208571

2D Structure

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2D Structure of Indotertine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9863 98.63%
Caco-2 - 0.6950 69.50%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7188 71.88%
OATP2B1 inhibitior - 0.7080 70.80%
OATP1B1 inhibitior + 0.8084 80.84%
OATP1B3 inhibitior + 0.9426 94.26%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5641 56.41%
BSEP inhibitior + 0.9871 98.71%
P-glycoprotein inhibitior + 0.8207 82.07%
P-glycoprotein substrate + 0.6411 64.11%
CYP3A4 substrate + 0.7136 71.36%
CYP2C9 substrate - 0.7666 76.66%
CYP2D6 substrate - 0.8265 82.65%
CYP3A4 inhibition - 0.5250 52.50%
CYP2C9 inhibition + 0.5355 53.55%
CYP2C19 inhibition - 0.5104 51.04%
CYP2D6 inhibition - 0.7996 79.96%
CYP1A2 inhibition - 0.5282 52.82%
CYP2C8 inhibition + 0.5518 55.18%
CYP inhibitory promiscuity + 0.7137 71.37%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6275 62.75%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9595 95.95%
Skin irritation - 0.7681 76.81%
Skin corrosion - 0.8809 88.09%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7935 79.35%
Micronuclear + 0.6600 66.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8482 84.82%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7803 78.03%
Acute Oral Toxicity (c) III 0.6034 60.34%
Estrogen receptor binding + 0.7430 74.30%
Androgen receptor binding + 0.7216 72.16%
Thyroid receptor binding + 0.5836 58.36%
Glucocorticoid receptor binding + 0.7765 77.65%
Aromatase binding + 0.7026 70.26%
PPAR gamma + 0.6851 68.51%
Honey bee toxicity - 0.8525 85.25%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9876 98.76%

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 98.89% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 98.67% 82.69%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.00% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.66% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.43% 95.56%
CHEMBL1937 Q92769 Histone deacetylase 2 95.00% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.62% 94.45%
CHEMBL204 P00734 Thrombin 93.28% 96.01%
CHEMBL3524 P56524 Histone deacetylase 4 92.84% 92.97%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 91.31% 93.40%
CHEMBL226 P30542 Adenosine A1 receptor 91.30% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.79% 97.09%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.54% 88.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.76% 91.11%
CHEMBL4302 P08183 P-glycoprotein 1 86.96% 92.98%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 86.47% 95.71%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.14% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.19% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.72% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.41% 86.33%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.78% 94.62%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.75% 97.14%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.68% 97.64%
CHEMBL238 Q01959 Dopamine transporter 82.60% 95.88%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.07% 93.00%
CHEMBL3869 P50281 Matrix metalloproteinase 14 81.99% 93.10%
CHEMBL333 P08253 Matrix metalloproteinase-2 81.62% 96.31%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.15% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.70% 90.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.59% 85.11%
CHEMBL5028 O14672 ADAM10 80.47% 97.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.09% 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.
There are no matching plants.

Cross-Links

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PubChem 71665546
LOTUS LTS0133055
wikiData Q77489790