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9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, (9S,10R,12R)-

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 d06d7984-6551-4cbb-b41b-fe79a18c4c71
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (15S,16R,18R)-16-hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
SMILES (Canonical) CC12C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O
SMILES (Isomeric) C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)O)O
InChI InChI=1S/C26H19N3O5/c1-25-26(33,24(31)32)10-17(34-25)28-15-8-4-2-6-12(15)19-20-14(11-27-23(20)30)18-13-7-3-5-9-16(13)29(25)22(18)21(19)28/h2-9,17,33H,10-11H2,1H3,(H,27,30)(H,31,32)/t17-,25+,26+/m1/s1
InChI Key AMSOPBXQXSAAAC-PLZPTFKGSA-N
Popularity 726 references in papers

Physical and Chemical Properties

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Molecular Formula C26H19N3O5
Molecular Weight 453.40 g/mol
Exact Mass 453.13247072 g/mol
Topological Polar Surface Area (TPSA) 106.00 Ų
XlogP 2.40
Atomic LogP (AlogP) 3.57
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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k-252b
9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, (9S,10R,12R)-
CHEMBL4750633
(15S,16R,18R)-16-Hydroxy-15-methyl-3-oxo-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaene-16-carboxylic acid
K252b
DTXSID90433626
HY-N6734
BDBM50547746
AKOS030254879
AS-78713
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 9,12-Epoxy-1H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-10-carboxylicacid, 2,3,9,10,11,12-hexahydro-10-hydroxy-9-methyl-1-oxo-, (9S,10R,12R)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7443 74.43%
Caco-2 - 0.8366 83.66%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5857 58.57%
Subcellular localzation Lysosomes 0.4865 48.65%
OATP2B1 inhibitior - 0.8592 85.92%
OATP1B1 inhibitior + 0.8970 89.70%
OATP1B3 inhibitior + 0.9389 93.89%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.9566 95.66%
BSEP inhibitior + 0.9110 91.10%
P-glycoprotein inhibitior - 0.6118 61.18%
P-glycoprotein substrate + 0.7653 76.53%
CYP3A4 substrate + 0.6483 64.83%
CYP2C9 substrate - 0.6157 61.57%
CYP2D6 substrate - 0.8939 89.39%
CYP3A4 inhibition - 0.7871 78.71%
CYP2C9 inhibition - 0.7394 73.94%
CYP2C19 inhibition - 0.7721 77.21%
CYP2D6 inhibition - 0.9087 90.87%
CYP1A2 inhibition - 0.7520 75.20%
CYP2C8 inhibition + 0.5985 59.85%
CYP inhibitory promiscuity - 0.8030 80.30%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5890 58.90%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9616 96.16%
Skin irritation - 0.7844 78.44%
Skin corrosion - 0.9364 93.64%
Ames mutagenesis + 0.5082 50.82%
Human Ether-a-go-go-Related Gene inhibition - 0.6140 61.40%
Micronuclear + 0.8000 80.00%
Hepatotoxicity + 0.7003 70.03%
skin sensitisation - 0.8644 86.44%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.5825 58.25%
Acute Oral Toxicity (c) III 0.5389 53.89%
Estrogen receptor binding + 0.7920 79.20%
Androgen receptor binding + 0.6837 68.37%
Thyroid receptor binding + 0.5532 55.32%
Glucocorticoid receptor binding + 0.7307 73.07%
Aromatase binding + 0.7720 77.20%
PPAR gamma + 0.8012 80.12%
Honey bee toxicity - 0.8855 88.55%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7038 70.38%

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 99.51% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 98.54% 87.16%
CHEMBL3384 Q16512 Protein kinase N1 98.31% 80.71%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 97.89% 81.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.15% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.77% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.62% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.57% 89.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 96.11% 88.81%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 95.66% 91.79%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 95.49% 80.00%
CHEMBL1974 P36888 Tyrosine-protein kinase receptor FLT3 95.17% 91.83%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 95.10% 80.00%
CHEMBL2801 Q13557 CaM kinase II delta 94.99% 84.49%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 94.09% 83.65%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 93.77% 89.23%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 93.71% 85.11%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 92.64% 83.10%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.51% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.17% 99.23%
CHEMBL5408 Q9UHD2 Serine/threonine-protein kinase TBK1 90.82% 90.48%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 90.39% 85.30%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 90.19% 96.47%
CHEMBL4598 Q13043 Serine/threonine-protein kinase MST1 89.06% 96.64%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.35% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.32% 86.33%
CHEMBL5285 Q99683 Mitogen-activated protein kinase kinase kinase 5 87.88% 92.26%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 87.51% 94.29%
CHEMBL4578 Q14680 Maternal embryonic leucine zipper kinase 87.35% 81.58%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 86.93% 95.42%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 86.68% 90.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.33% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.26% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.29% 90.08%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 84.26% 88.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.65% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.14% 94.62%
CHEMBL255 P29275 Adenosine A2b receptor 82.84% 98.59%
CHEMBL4237 O75582 Ribosomal protein S6 kinase alpha 5 82.39% 91.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.37% 95.89%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 80.50% 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 9981344
LOTUS LTS0151419
wikiData Q82247820