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11-Amino-19-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.02,7.08,15.018,23]tetracosa-1(16),2(7),3,5,18(23),19,21-heptaene-10,17,24-trione

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 57229781-70ae-4bea-a718-b0424c486eb0
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name 11-amino-19-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.02,7.08,15.018,23]tetracosa-1(16),2(7),3,5,18(23),19,21-heptaene-10,17,24-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H30N2O9/c1-12-9-15-21(17(32)10-12)23-24(31-8-4-6-16(30)29(37)40-28(15)31)27(36)22-14(26(23)35)5-3-7-19(22)39-20-11-18(33)25(34)13(2)38-20/h3,5,7,9-10,13,16,18,20,25,28,32-34H,4,6,8,11,30H2,1-2H3
InChI Key IIPQGVAAEKTISP-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H30N2O9
Molecular Weight 550.60 g/mol
Exact Mass 550.19513054 g/mol
Topological Polar Surface Area (TPSA) 169.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 1.70
H-Bond Acceptor 11
H-Bond Donor 4
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Amino-19-(4,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxy-5-methyl-9-oxa-15-azapentacyclo[14.8.0.02,7.08,15.018,23]tetracosa-1(16),2(7),3,5,18(23),19,21-heptaene-10,17,24-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6198 61.98%
Caco-2 - 0.8152 81.52%
Blood Brain Barrier - 0.9000 90.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6161 61.61%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.8692 86.92%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.8384 83.84%
BSEP inhibitior + 0.9548 95.48%
P-glycoprotein inhibitior + 0.6976 69.76%
P-glycoprotein substrate + 0.7064 70.64%
CYP3A4 substrate + 0.7095 70.95%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8543 85.43%
CYP3A4 inhibition - 0.8983 89.83%
CYP2C9 inhibition - 0.7936 79.36%
CYP2C19 inhibition - 0.7829 78.29%
CYP2D6 inhibition - 0.8974 89.74%
CYP1A2 inhibition - 0.8404 84.04%
CYP2C8 inhibition + 0.6085 60.85%
CYP inhibitory promiscuity - 0.9259 92.59%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4759 47.59%
Eye corrosion - 0.9868 98.68%
Eye irritation - 0.9481 94.81%
Skin irritation - 0.7746 77.46%
Skin corrosion - 0.9312 93.12%
Ames mutagenesis + 0.5946 59.46%
Human Ether-a-go-go-Related Gene inhibition - 0.5593 55.93%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5906 59.06%
skin sensitisation - 0.8662 86.62%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.5425 54.25%
Acute Oral Toxicity (c) III 0.5957 59.57%
Estrogen receptor binding + 0.8213 82.13%
Androgen receptor binding + 0.7302 73.02%
Thyroid receptor binding - 0.5263 52.63%
Glucocorticoid receptor binding + 0.7769 77.69%
Aromatase binding - 0.4892 48.92%
PPAR gamma + 0.6961 69.61%
Honey bee toxicity - 0.7514 75.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5000 50.00%
Fish aquatic toxicity + 0.7999 79.99%

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 99.44% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 98.57% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 97.71% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.74% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 96.42% 95.89%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.83% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.51% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.48% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.32% 91.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.89% 99.23%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.82% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.10% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.84% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.92% 96.21%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.73% 96.00%
CHEMBL5203 P33316 dUTP pyrophosphatase 88.65% 99.18%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.57% 92.94%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.73% 90.71%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.61% 94.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.45% 83.00%
CHEMBL4247 Q9UM73 ALK tyrosine kinase receptor 85.84% 96.86%
CHEMBL4530 P00488 Coagulation factor XIII 85.34% 96.00%
CHEMBL2535 P11166 Glucose transporter 84.59% 98.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.16% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.98% 96.95%
CHEMBL3474 P14555 Phospholipase A2 group IIA 83.36% 94.05%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.91% 97.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.35% 99.15%
CHEMBL284 P27487 Dipeptidyl peptidase IV 81.97% 95.69%
CHEMBL4208 P20618 Proteasome component C5 81.60% 90.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 81.56% 96.25%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.16% 93.40%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.18% 80.78%

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 139585793
LOTUS LTS0193145
wikiData Q77491726