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CID 162846986

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 fea353b3-c59d-49d7-9a7e-a0bb82b158c0
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name (2S,3R,4E,6R)-4-hydroxyimino-3-methoxy-2-methyl-17-(propan-2-yloxymethyl)-29-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-16-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C31H30N4O5/c1-16(2)39-15-33-14-19-24-18-10-6-8-12-22(18)35-28(24)27-25(26(19)30(33)36)17-9-5-7-11-21(17)34(27)23-13-20(32-37)29(38-4)31(35,3)40-23/h5-12,16,23,29,37H,13-15H2,1-4H3/b32-20+/t23-,29-,31+/m1/s1
InChI Key AAVOQSXFLDIRRH-JUYSZZNHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C31H30N4O5
Molecular Weight 538.60 g/mol
Exact Mass 538.22162007 g/mol
Topological Polar Surface Area (TPSA) 90.50 Ų
XlogP 4.20
Atomic LogP (AlogP) 5.69
H-Bond Acceptor 8
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 162846986

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6835 68.35%
Caco-2 - 0.6618 66.18%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.4024 40.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8453 84.53%
OATP1B3 inhibitior + 0.9326 93.26%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior + 0.8904 89.04%
P-glycoprotein inhibitior + 0.8564 85.64%
P-glycoprotein substrate + 0.6811 68.11%
CYP3A4 substrate + 0.7034 70.34%
CYP2C9 substrate - 0.6092 60.92%
CYP2D6 substrate - 0.8776 87.76%
CYP3A4 inhibition + 0.8019 80.19%
CYP2C9 inhibition - 0.6987 69.87%
CYP2C19 inhibition - 0.6482 64.82%
CYP2D6 inhibition - 0.7647 76.47%
CYP1A2 inhibition - 0.7839 78.39%
CYP2C8 inhibition + 0.7530 75.30%
CYP inhibitory promiscuity - 0.7127 71.27%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.7800 78.00%
Carcinogenicity (trinary) Non-required 0.5754 57.54%
Eye corrosion - 0.9821 98.21%
Eye irritation - 0.9459 94.59%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9272 92.72%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4313 43.13%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5784 57.84%
skin sensitisation - 0.8488 84.88%
Respiratory toxicity + 0.8444 84.44%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity + 0.5449 54.49%
Acute Oral Toxicity (c) III 0.5900 59.00%
Estrogen receptor binding + 0.7675 76.75%
Androgen receptor binding + 0.7093 70.93%
Thyroid receptor binding + 0.6144 61.44%
Glucocorticoid receptor binding + 0.7851 78.51%
Aromatase binding + 0.7361 73.61%
PPAR gamma + 0.6226 62.26%
Honey bee toxicity - 0.6475 64.75%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.5400 54.00%
Fish aquatic toxicity - 0.3880 38.80%

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 99.23% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.00% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.44% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.14% 96.09%
CHEMBL2801 Q13557 CaM kinase II delta 96.04% 84.49%
CHEMBL2581 P07339 Cathepsin D 96.01% 98.95%
CHEMBL3384 Q16512 Protein kinase N1 95.34% 80.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.87% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 94.53% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 94.10% 95.89%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 94.09% 83.10%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 93.10% 80.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 93.01% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.34% 89.00%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 91.14% 88.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.21% 86.33%
CHEMBL4599 Q07912 Tyrosine kinase non-receptor protein 2 90.10% 94.29%
CHEMBL5284 Q96RR4 CaM-kinase kinase beta 87.81% 89.23%
CHEMBL3820 P35557 Hexokinase type IV 87.80% 91.96%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.03% 88.00%
CHEMBL2535 P11166 Glucose transporter 86.28% 98.75%
CHEMBL4208 P20618 Proteasome component C5 85.86% 90.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.69% 97.25%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.80% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 84.56% 91.49%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.35% 95.83%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.69% 93.03%
CHEMBL2964 P36507 Dual specificity mitogen-activated protein kinase kinase 2 82.94% 80.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.66% 94.00%
CHEMBL2803 P43403 Tyrosine-protein kinase ZAP-70 81.58% 82.50%
CHEMBL2996 Q05655 Protein kinase C delta 81.57% 97.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.98% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 80.70% 94.73%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 80.52% 81.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 162846986
LOTUS LTS0125310
wikiData Q104908388