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Streptocarbazole C

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 2a3c01f0-d1f1-45ac-b850-8ef371ef116d
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2R,4S,5S,6S)-5,6-dihydroxy-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-18-one
SMILES (Canonical) CC1C(C2(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@]2(C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)O)O
InChI InChI=1S/C26H21N3O4/c1-12-24(30)26(32)10-18(33-12)28-16-8-4-2-6-13(16)20-21-15(11-27-25(21)31)19-14-7-3-5-9-17(14)29(26)23(19)22(20)28/h2-9,12,18,24,30,32H,10-11H2,1H3,(H,27,31)/t12-,18+,24-,26-/m0/s1
InChI Key ZMLLDRWWCOURCP-NFDJEIBPSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C26H21N3O4
Molecular Weight 439.50 g/mol
Exact Mass 439.15320616 g/mol
Topological Polar Surface Area (TPSA) 88.60 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 0

Synonyms

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CHEMBL4760895
CHEBI:211244
BDBM50547739
(2R,4S,5S,6S)-5,6-dihydroxy-4-methyl-3-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-18-one

2D Structure

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2D Structure of Streptocarbazole C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6887 68.87%
Caco-2 - 0.7121 71.21%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.3739 37.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9092 90.92%
OATP1B3 inhibitior + 0.9465 94.65%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.9066 90.66%
BSEP inhibitior + 0.9470 94.70%
P-glycoprotein inhibitior - 0.4451 44.51%
P-glycoprotein substrate + 0.7311 73.11%
CYP3A4 substrate + 0.6613 66.13%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.8669 86.69%
CYP2C9 inhibition - 0.7850 78.50%
CYP2C19 inhibition - 0.8302 83.02%
CYP2D6 inhibition - 0.9096 90.96%
CYP1A2 inhibition - 0.7548 75.48%
CYP2C8 inhibition - 0.6151 61.51%
CYP inhibitory promiscuity - 0.7766 77.66%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6167 61.67%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9567 95.67%
Skin irritation - 0.7968 79.68%
Skin corrosion - 0.9394 93.94%
Ames mutagenesis + 0.6982 69.82%
Human Ether-a-go-go-Related Gene inhibition - 0.5962 59.62%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.5806 58.06%
skin sensitisation - 0.8730 87.30%
Respiratory toxicity + 0.9111 91.11%
Reproductive toxicity + 1.0000 100.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity - 0.5742 57.42%
Acute Oral Toxicity (c) III 0.5307 53.07%
Estrogen receptor binding + 0.8177 81.77%
Androgen receptor binding + 0.6176 61.76%
Thyroid receptor binding + 0.5595 55.95%
Glucocorticoid receptor binding + 0.7215 72.15%
Aromatase binding + 0.7404 74.04%
PPAR gamma + 0.8355 83.55%
Honey bee toxicity - 0.8758 87.58%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6400 64.00%
Fish aquatic toxicity - 0.7823 78.23%

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
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.19% 85.14%
CHEMBL3384 Q16512 Protein kinase N1 98.02% 80.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.01% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 97.29% 89.00%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 96.76% 87.16%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 96.12% 81.14%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 95.80% 83.10%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 95.57% 91.83%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.01% 96.09%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 93.23% 83.65%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.06% 94.45%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 92.70% 85.11%
CHEMBL2581 P07339 Cathepsin D 92.41% 98.95%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 91.33% 80.00%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 90.79% 80.00%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 90.38% 94.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.02% 99.23%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 88.94% 85.30%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.91% 86.33%
CHEMBL2801 Q13557 CaM kinase II delta 88.42% 84.49%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 87.53% 96.47%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.49% 93.03%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.26% 96.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.24% 95.89%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 87.07% 89.23%
CHEMBL255 P29275 Adenosine A2b receptor 86.91% 98.59%
CHEMBL3192 Q9BY41 Histone deacetylase 8 86.67% 93.99%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 85.98% 88.00%
CHEMBL4208 P20618 Proteasome component C5 85.68% 90.00%
CHEMBL299 P17252 Protein kinase C alpha 85.50% 98.03%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 84.27% 90.95%
CHEMBL221 P23219 Cyclooxygenase-1 84.00% 90.17%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 83.84% 95.64%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 82.83% 88.81%
CHEMBL4355 O14976 Serine/threonine-protein kinase GAK 82.76% 89.32%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 82.43% 95.83%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.22% 90.08%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 81.22% 91.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.17% 94.00%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.58% 96.00%

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 139590246
LOTUS LTS0035305
wikiData Q105379505