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Jorunnamycin 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 4ccc61f3-bf56-43ae-8d34-06bc1fc14fcc
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name [(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propanoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H31N3O8/c1-7-20(33)40-11-19-21-14(24(34)12(2)28(38-5)26(21)36)9-17-23-22-15(25(35)13(3)29(39-6)27(22)37)8-16(31(23)4)18(10-30)32(17)19/h16-19,23H,7-9,11H2,1-6H3/t16-,17-,18-,19-,23-/m0/s1
InChI Key HCGWVXFEHZVFMD-QUVRYOLLSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C29H31N3O8
Molecular Weight 549.60 g/mol
Exact Mass 549.21111496 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 0.90
Atomic LogP (AlogP) 1.10
H-Bond Acceptor 11
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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CHEMBL554604
[(1R,2S,10R,12R,13S)-12-cyano-7,18-dimethoxy-6,17,21-trimethyl-5,8,16,19-tetraoxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15(20),17-tetraen-10-yl]methyl propanoate

2D Structure

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2D Structure of Jorunnamycin C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9651 96.51%
Caco-2 - 0.6951 69.51%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6574 65.74%
OATP2B1 inhibitior - 0.7104 71.04%
OATP1B1 inhibitior + 0.8969 89.69%
OATP1B3 inhibitior + 0.9239 92.39%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8861 88.61%
P-glycoprotein inhibitior + 0.7519 75.19%
P-glycoprotein substrate + 0.7096 70.96%
CYP3A4 substrate + 0.6305 63.05%
CYP2C9 substrate - 0.5923 59.23%
CYP2D6 substrate - 0.8142 81.42%
CYP3A4 inhibition - 0.8463 84.63%
CYP2C9 inhibition - 0.8586 85.86%
CYP2C19 inhibition - 0.8430 84.30%
CYP2D6 inhibition - 0.8530 85.30%
CYP1A2 inhibition - 0.8186 81.86%
CYP2C8 inhibition - 0.7371 73.71%
CYP inhibitory promiscuity - 0.7124 71.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5190 51.90%
Eye corrosion - 0.9830 98.30%
Eye irritation - 0.9184 91.84%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9367 93.67%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5728 57.28%
Micronuclear + 0.7500 75.00%
Hepatotoxicity + 0.5854 58.54%
skin sensitisation - 0.8655 86.55%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8282 82.82%
Acute Oral Toxicity (c) III 0.6456 64.56%
Estrogen receptor binding + 0.7914 79.14%
Androgen receptor binding + 0.6467 64.67%
Thyroid receptor binding + 0.5910 59.10%
Glucocorticoid receptor binding + 0.8092 80.92%
Aromatase binding + 0.5959 59.59%
PPAR gamma + 0.6096 60.96%
Honey bee toxicity - 0.8359 83.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.8943 89.43%

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
CHEMBL2581 P07339 Cathepsin D 98.23% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.42% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.75% 97.25%
CHEMBL1871 P10275 Androgen Receptor 93.21% 96.43%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.88% 95.56%
CHEMBL2535 P11166 Glucose transporter 87.96% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.90% 99.23%
CHEMBL221 P23219 Cyclooxygenase-1 85.82% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.08% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.89% 94.45%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 83.85% 93.65%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.60% 97.09%
CHEMBL5028 O14672 ADAM10 81.86% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.36% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.88% 96.95%

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 16105213
LOTUS LTS0040570
wikiData Q105025684