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Jorunnamycin A

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 84f9c2f5-f5d2-4205-85e7-41cad3feab5c
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name (1R,2S,10R,12R,13S)-10-(hydroxymethyl)-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-tetraene-12-carbonitrile
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H27N3O7/c1-10-21(31)12-7-15-20-19-13(22(32)11(2)26(36-5)24(19)34)6-14(28(20)3)16(8-27)29(15)17(9-30)18(12)23(33)25(10)35-4/h14-17,20,30H,6-7,9H2,1-5H3/t14-,15-,16-,17-,20-/m0/s1
InChI Key JHAXVYBLQNHGFS-LLYLOPHFSA-N
Popularity 13 references in papers

Physical and Chemical Properties

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Molecular Formula C26H27N3O7
Molecular Weight 493.50 g/mol
Exact Mass 493.18490021 g/mol
Topological Polar Surface Area (TPSA) 137.00 Ų
XlogP -0.20
Atomic LogP (AlogP) 0.14
H-Bond Acceptor 10
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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(1R,2S,10R,12R,13S)-10-(Hydroxymethyl)-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-tetraene-12-carbonitrile
Journnamycin A
CHEMBL549905
CHEBI:188643
DTXSID001098705
(6S,7R,9R,14aS,15R)-1,5,6,7,9,10,13,14,14a,15-Decahydro-9-(hydroxymethyl)-2,11-dimethoxy-3,12,16-trimethyl-1,4,10,13-tetraoxo-6,15-imino-4H-isoquino[3,2-b][3]benzazocine-7-carbonitrile
701911-92-4

2D Structure

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2D Structure of Jorunnamycin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9476 94.76%
Caco-2 - 0.6520 65.20%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.6296 62.96%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.9131 91.31%
OATP1B3 inhibitior + 0.9270 92.70%
MATE1 inhibitior - 0.6412 64.12%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6891 68.91%
P-glycoprotein inhibitior + 0.6253 62.53%
P-glycoprotein substrate + 0.6572 65.72%
CYP3A4 substrate + 0.5768 57.68%
CYP2C9 substrate - 0.7987 79.87%
CYP2D6 substrate - 0.7550 75.50%
CYP3A4 inhibition - 0.7013 70.13%
CYP2C9 inhibition - 0.8265 82.65%
CYP2C19 inhibition - 0.8657 86.57%
CYP2D6 inhibition - 0.8550 85.50%
CYP1A2 inhibition - 0.7731 77.31%
CYP2C8 inhibition - 0.9048 90.48%
CYP inhibitory promiscuity - 0.8540 85.40%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5617 56.17%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9205 92.05%
Skin irritation - 0.7600 76.00%
Skin corrosion - 0.9326 93.26%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7917 79.17%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6209 62.09%
skin sensitisation - 0.8609 86.09%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.8333 83.33%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity + 0.4572 45.72%
Acute Oral Toxicity (c) III 0.6255 62.55%
Estrogen receptor binding + 0.7397 73.97%
Androgen receptor binding + 0.6192 61.92%
Thyroid receptor binding + 0.5330 53.30%
Glucocorticoid receptor binding + 0.7094 70.94%
Aromatase binding - 0.4944 49.44%
PPAR gamma + 0.5558 55.58%
Honey bee toxicity - 0.7834 78.34%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity - 0.4614 46.14%

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 98.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.98% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.04% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 86.46% 85.14%
CHEMBL1871 P10275 Androgen Receptor 83.28% 96.43%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.63% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.11% 99.23%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.58% 86.33%
CHEMBL2535 P11166 Glucose transporter 80.27% 98.75%

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 16043476
LOTUS LTS0179444
wikiData Q105127836