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Indocarbazostatin 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 b8a3b808-6db8-4705-b560-1531c28b11ef
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name ethyl (15S,16S,18R)-9-amino-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C28H22N4O7/c1-3-38-26(36)28(37)10-15-31-12-7-5-4-6-11(12)16-19-20(25(35)30-24(19)34)18-17-13(8-9-14(33)21(17)29)32(23(18)22(16)31)27(28,2)39-15/h4-9,15,33,37H,3,10,29H2,1-2H3,(H,30,34,35)/t15-,27+,28-/m1/s1
InChI Key VEXMHCAEEISMPG-ZXOINBKBSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C28H22N4O7
Molecular Weight 526.50 g/mol
Exact Mass 526.14884905 g/mol
Topological Polar Surface Area (TPSA) 158.00 Ų
XlogP 2.10
Atomic LogP (AlogP) 2.97
H-Bond Acceptor 10
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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Ethyl (15S,16S,18R)-9-amino-10,16-dihydroxy-15-methyl-3,5-dioxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8(13),9,11,20,22,24,26-nonaene-16-carboxylate

2D Structure

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2D Structure of Indocarbazostatin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7853 78.53%
Caco-2 - 0.8540 85.40%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Lysosomes 0.4565 45.65%
OATP2B1 inhibitior - 0.8616 86.16%
OATP1B1 inhibitior + 0.8801 88.01%
OATP1B3 inhibitior + 0.9352 93.52%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9107 91.07%
P-glycoprotein inhibitior + 0.6210 62.10%
P-glycoprotein substrate + 0.6121 61.21%
CYP3A4 substrate + 0.6991 69.91%
CYP2C9 substrate - 0.7880 78.80%
CYP2D6 substrate - 0.8439 84.39%
CYP3A4 inhibition - 0.5772 57.72%
CYP2C9 inhibition - 0.8381 83.81%
CYP2C19 inhibition - 0.8459 84.59%
CYP2D6 inhibition - 0.8891 88.91%
CYP1A2 inhibition - 0.7261 72.61%
CYP2C8 inhibition + 0.7102 71.02%
CYP inhibitory promiscuity - 0.6783 67.83%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5645 56.45%
Eye corrosion - 0.9879 98.79%
Eye irritation - 0.9418 94.18%
Skin irritation - 0.7927 79.27%
Skin corrosion - 0.9379 93.79%
Ames mutagenesis - 0.5054 50.54%
Human Ether-a-go-go-Related Gene inhibition - 0.5332 53.32%
Micronuclear + 0.8800 88.00%
Hepatotoxicity + 0.5454 54.54%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.7727 77.27%
Acute Oral Toxicity (c) III 0.5829 58.29%
Estrogen receptor binding + 0.8500 85.00%
Androgen receptor binding + 0.7710 77.10%
Thyroid receptor binding + 0.5497 54.97%
Glucocorticoid receptor binding + 0.7967 79.67%
Aromatase binding + 0.7577 75.77%
PPAR gamma + 0.7213 72.13%
Honey bee toxicity - 0.8008 80.08%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9570 95.70%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.03% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.97% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 98.31% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.29% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.84% 96.09%
CHEMBL3384 Q16512 Protein kinase N1 97.05% 80.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.94% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 94.65% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.03% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.75% 94.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.86% 87.16%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.55% 86.33%
CHEMBL2581 P07339 Cathepsin D 90.43% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.17% 99.23%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 89.12% 80.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.62% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.38% 83.10%
CHEMBL299 P17252 Protein kinase C alpha 87.33% 98.03%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 86.75% 88.81%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.13% 93.99%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 86.08% 91.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.04% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 84.92% 94.45%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 84.42% 80.00%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 83.65% 91.00%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 83.54% 96.64%
CHEMBL3401 O75469 Pregnane X receptor 83.15% 94.73%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.85% 90.08%
CHEMBL2801 Q13557 CaM kinase II delta 82.65% 84.49%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.57% 92.62%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 81.69% 93.65%
CHEMBL1937 Q92769 Histone deacetylase 2 80.45% 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 9958509
LOTUS LTS0203554
wikiData Q77503972