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Marmycin 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 d8c88bc3-4a67-41e9-a5ba-edd1aa9af235
Taxonomy Phenylpropanoids and polyketides > Angucyclines
IUPAC Name (1R,21S,22S,23R)-4-chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H22ClNO4/c1-11-4-6-14-13(8-11)5-7-15-19(14)24(30)20-17(27)9-16-18-10-26(3,25(31)12(2)32-18)28-22(16)21(20)23(15)29/h4-9,12,18,25,28,31H,10H2,1-3H3/t12-,18-,25-,26+/m1/s1
InChI Key VRJIWWHHNNFQNO-VKZZHREWSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C26H22ClNO4
Molecular Weight 447.90 g/mol
Exact Mass 447.1237359 g/mol
Topological Polar Surface Area (TPSA) 75.60 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.97
H-Bond Acceptor 5
H-Bond Donor 2
Rotatable Bonds 0

Synonyms

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(1R,21S,22S,23R)-4-Chloro-22-hydroxy-11,21,23-trimethyl-24-oxa-20-azahexacyclo[19.3.1.02,19.05,18.07,16.08,13]pentacosa-2,4,7(16),8(13),9,11,14,18-octaene-6,17-dione

2D Structure

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2D Structure of Marmycin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9213 92.13%
Caco-2 - 0.6823 68.23%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.6143 61.43%
Subcellular localzation Lysosomes 0.4530 45.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8687 86.87%
OATP1B3 inhibitior + 0.9424 94.24%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.9771 97.71%
P-glycoprotein inhibitior + 0.5763 57.63%
P-glycoprotein substrate + 0.5000 50.00%
CYP3A4 substrate + 0.6765 67.65%
CYP2C9 substrate - 0.8041 80.41%
CYP2D6 substrate - 0.7638 76.38%
CYP3A4 inhibition - 0.8376 83.76%
CYP2C9 inhibition - 0.8170 81.70%
CYP2C19 inhibition - 0.6552 65.52%
CYP2D6 inhibition - 0.8548 85.48%
CYP1A2 inhibition - 0.7079 70.79%
CYP2C8 inhibition + 0.5000 50.00%
CYP inhibitory promiscuity - 0.8008 80.08%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.8200 82.00%
Carcinogenicity (trinary) Danger 0.4650 46.50%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9597 95.97%
Skin irritation - 0.7763 77.63%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis + 0.5246 52.46%
Human Ether-a-go-go-Related Gene inhibition - 0.4539 45.39%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.6024 60.24%
skin sensitisation - 0.8479 84.79%
Respiratory toxicity + 0.5556 55.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5300 53.00%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.8488 84.88%
Androgen receptor binding + 0.7811 78.11%
Thyroid receptor binding + 0.6162 61.62%
Glucocorticoid receptor binding + 0.8689 86.89%
Aromatase binding - 0.4834 48.34%
PPAR gamma + 0.9161 91.61%
Honey bee toxicity - 0.8651 86.51%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.8625 86.25%

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 98.82% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.81% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.23% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 94.62% 96.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.19% 94.45%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.50% 93.03%
CHEMBL240 Q12809 HERG 92.43% 89.76%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.30% 89.00%
CHEMBL3401 O75469 Pregnane X receptor 92.07% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.62% 96.21%
CHEMBL220 P22303 Acetylcholinesterase 89.79% 94.45%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.98% 90.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.96% 97.09%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 86.49% 85.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.76% 94.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.46% 96.09%
CHEMBL4581 P52732 Kinesin-like protein 1 84.19% 93.18%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.90% 89.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.72% 96.95%
CHEMBL4530 P00488 Coagulation factor XIII 83.37% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL3384 Q16512 Protein kinase N1 82.72% 80.71%
CHEMBL221 P23219 Cyclooxygenase-1 82.32% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.32% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.12% 96.90%
CHEMBL3572 P11597 Cholesteryl ester transfer protein 81.45% 92.67%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.12% 96.67%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.96% 86.33%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 80.71% 98.00%

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 23643838
LOTUS LTS0161949
wikiData Q77281379