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Jorumycin

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 abf87fba-455c-434c-a59c-f25caf8c7507
Taxonomy Organoheterocyclic compounds > Isoquinolines and derivatives > Isoquinoline quinones
IUPAC Name [(1R,2S,10R,12S,13S)-12-hydroxy-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 acetate
SMILES (Canonical) CC1=C(C(=O)C2=C(C1=O)CC3C4C5=C(CC(N4C)C(N3C2COC(=O)C)O)C(=O)C(=C(C5=O)OC)C)OC
SMILES (Isomeric) CC1=C(C(=O)C2=C(C1=O)C[C@H]3[C@H]4C5=C(C[C@H](N4C)[C@@H](N3[C@H]2COC(=O)C)O)C(=O)C(=C(C5=O)OC)C)OC
InChI InChI=1S/C27H30N2O9/c1-10-21(31)13-7-15-20-19-14(22(32)11(2)26(37-6)24(19)34)8-16(28(20)4)27(35)29(15)17(9-38-12(3)30)18(13)23(33)25(10)36-5/h15-17,20,27,35H,7-9H2,1-6H3/t15-,16-,17-,20-,27-/m0/s1
InChI Key QCUVHQFXYHRYHX-PIHYCAAOSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C27H30N2O9
Molecular Weight 526.50 g/mol
Exact Mass 526.19513054 g/mol
Topological Polar Surface Area (TPSA) 140.00 Ų
XlogP 0.10
Atomic LogP (AlogP) 0.13
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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CHEMBL539920
[(1R,2S,10R,12S,13S)-12-hydroxy-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 acetate

2D Structure

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2D Structure of Jorumycin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8844 88.44%
Caco-2 - 0.5963 59.63%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.6938 69.38%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.9227 92.27%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7327 73.27%
P-glycoprotein inhibitior + 0.7304 73.04%
P-glycoprotein substrate + 0.5863 58.63%
CYP3A4 substrate + 0.5957 59.57%
CYP2C9 substrate - 0.5962 59.62%
CYP2D6 substrate - 0.8279 82.79%
CYP3A4 inhibition - 0.8190 81.90%
CYP2C9 inhibition - 0.8400 84.00%
CYP2C19 inhibition - 0.8449 84.49%
CYP2D6 inhibition - 0.8918 89.18%
CYP1A2 inhibition - 0.8094 80.94%
CYP2C8 inhibition - 0.9234 92.34%
CYP inhibitory promiscuity - 0.7706 77.06%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5406 54.06%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9118 91.18%
Skin irritation - 0.7614 76.14%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6686 66.86%
Micronuclear + 0.7800 78.00%
Hepatotoxicity + 0.6387 63.87%
skin sensitisation - 0.8819 88.19%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6911 69.11%
Acute Oral Toxicity (c) III 0.5830 58.30%
Estrogen receptor binding + 0.8007 80.07%
Androgen receptor binding + 0.6663 66.63%
Thyroid receptor binding + 0.5179 51.79%
Glucocorticoid receptor binding + 0.7496 74.96%
Aromatase binding + 0.5429 54.29%
PPAR gamma + 0.5780 57.80%
Honey bee toxicity - 0.8767 87.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.7739 77.39%

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 97.69% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.90% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.85% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.89% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.61% 94.45%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.86% 97.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.68% 99.23%
CHEMBL4208 P20618 Proteasome component C5 81.44% 90.00%
CHEMBL5028 O14672 ADAM10 80.58% 97.50%

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 9849761
LOTUS LTS0185883
wikiData Q105218608