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2',4'-epi-K252d

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 8ee34d50-58b9-41b5-a186-fec8eb72c351
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Carbazoles > Pyrrolocarbazoles > Indolocarbazoles
IUPAC Name 3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H23N3O5/c1-11-22(30)23(31)24(32)26(34-11)29-16-9-5-3-7-13(16)18-19-14(10-27-25(19)33)17-12-6-2-4-8-15(12)28-20(17)21(18)29/h2-9,11,22-24,26,28,30-32H,10H2,1H3,(H,27,33)/t11-,22+,23+,24-,26-/m1/s1
InChI Key FYQXRIMLEOPQQP-QGZLGSDISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C26H23N3O5
Molecular Weight 457.50 g/mol
Exact Mass 457.16377084 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 1

Synonyms

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3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
3-((2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)-3,13,23-triazahexacyclo(14.7.0.02,10.04,9.011,15.017,22)tricosa-1,4,6,8,10,15,17,19,21-nonaen-12-one
RefChem:80134
CHEBI:211255

2D Structure

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2D Structure of 2',4'-epi-K252d

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6200 62.00%
Caco-2 - 0.7607 76.07%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.4435 44.35%
OATP2B1 inhibitior - 0.8547 85.47%
OATP1B1 inhibitior + 0.8781 87.81%
OATP1B3 inhibitior + 0.9459 94.59%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9566 95.66%
BSEP inhibitior + 0.9525 95.25%
P-glycoprotein inhibitior - 0.4450 44.50%
P-glycoprotein substrate + 0.5801 58.01%
CYP3A4 substrate + 0.6372 63.72%
CYP2C9 substrate - 0.5985 59.85%
CYP2D6 substrate - 0.8756 87.56%
CYP3A4 inhibition - 0.9043 90.43%
CYP2C9 inhibition - 0.8843 88.43%
CYP2C19 inhibition - 0.8606 86.06%
CYP2D6 inhibition - 0.9183 91.83%
CYP1A2 inhibition - 0.7830 78.30%
CYP2C8 inhibition + 0.4599 45.99%
CYP inhibitory promiscuity - 0.6672 66.72%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.6280 62.80%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9767 97.67%
Skin irritation - 0.7985 79.85%
Skin corrosion - 0.9456 94.56%
Ames mutagenesis + 0.7136 71.36%
Human Ether-a-go-go-Related Gene inhibition - 0.6317 63.17%
Micronuclear + 0.9300 93.00%
Hepatotoxicity - 0.5573 55.73%
skin sensitisation - 0.8899 88.99%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.8918 89.18%
Acute Oral Toxicity (c) III 0.5378 53.78%
Estrogen receptor binding + 0.7143 71.43%
Androgen receptor binding + 0.5589 55.89%
Thyroid receptor binding + 0.5848 58.48%
Glucocorticoid receptor binding + 0.6303 63.03%
Aromatase binding + 0.6677 66.77%
PPAR gamma + 0.6850 68.50%
Honey bee toxicity - 0.8638 86.38%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity - 0.5946 59.46%

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
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 98.73% 81.14%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 98.05% 89.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.85% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.95% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.80% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.37% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.24% 94.45%
CHEMBL3192 Q9BY41 Histone deacetylase 8 95.14% 93.99%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 95.00% 87.16%
CHEMBL255 P29275 Adenosine A2b receptor 94.69% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.79% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.59% 99.23%
CHEMBL3384 Q16512 Protein kinase N1 90.67% 80.71%
CHEMBL2292 Q13627 Dual-specificity tyrosine-phosphorylation regulated kinase 1A 90.37% 93.24%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.42% 93.03%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 87.67% 83.10%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 87.34% 88.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.28% 97.25%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.74% 96.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 86.26% 88.56%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 85.78% 95.64%
CHEMBL1781 P11387 DNA topoisomerase I 85.70% 97.00%
CHEMBL4924 Q9UK32 Ribosomal protein S6 kinase alpha 6 84.75% 80.00%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 84.40% 96.39%
CHEMBL4225 P49760 Dual specificity protein kinase CLK2 84.25% 80.96%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.21% 85.14%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.65% 85.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.78% 94.00%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 82.45% 85.30%
CHEMBL1868 P17948 Vascular endothelial growth factor receptor 1 81.52% 96.47%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.10% 85.11%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.21% 92.67%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.15% 97.09%

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 139590248
LOTUS LTS0115838
wikiData Q105004652