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(3R)-19-[(2S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-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 da376574-7490-4182-a271-98835c081852
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Phenanthridines and derivatives
IUPAC Name (3R)-19-[(2S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H29NO9/c1-4-6-16-29(36)39-28-15-9-12(2)10-17(31)21(15)23-24(30(16)28)27(35)22-14(26(23)34)7-5-8-19(22)38-20-11-18(32)25(33)13(3)37-20/h5,7-10,13,16,18,20,25,28,31-33H,4,6,11H2,1-3H3/t13?,16-,18?,20+,25+,28?/m1/s1
InChI Key UISVOFCCNUPNLI-QEFXOZJESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H29NO9
Molecular Weight 535.50 g/mol
Exact Mass 535.18423150 g/mol
Topological Polar Surface Area (TPSA) 143.00 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 10
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R)-19-[(2S,5R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-11-hydroxy-9-methyl-3-propyl-5-oxa-2-azapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),7(12),8,10,15(20),16,18-heptaene-4,14,21-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9082 90.82%
Caco-2 - 0.7757 77.57%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.6642 66.42%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9188 91.88%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7705 77.05%
BSEP inhibitior + 0.9171 91.71%
P-glycoprotein inhibitior + 0.7151 71.51%
P-glycoprotein substrate + 0.6599 65.99%
CYP3A4 substrate + 0.6996 69.96%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8688 86.88%
CYP3A4 inhibition - 0.7687 76.87%
CYP2C9 inhibition - 0.7661 76.61%
CYP2C19 inhibition - 0.7535 75.35%
CYP2D6 inhibition - 0.8913 89.13%
CYP1A2 inhibition - 0.7655 76.55%
CYP2C8 inhibition + 0.5108 51.08%
CYP inhibitory promiscuity - 0.7497 74.97%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Danger 0.4721 47.21%
Eye corrosion - 0.9860 98.60%
Eye irritation - 0.9465 94.65%
Skin irritation - 0.7741 77.41%
Skin corrosion - 0.9286 92.86%
Ames mutagenesis + 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6047 60.47%
Micronuclear + 0.7400 74.00%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8523 85.23%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9125 91.25%
Nephrotoxicity - 0.5982 59.82%
Acute Oral Toxicity (c) III 0.6253 62.53%
Estrogen receptor binding + 0.7809 78.09%
Androgen receptor binding + 0.7361 73.61%
Thyroid receptor binding - 0.5342 53.42%
Glucocorticoid receptor binding + 0.7519 75.19%
Aromatase binding - 0.5623 56.23%
PPAR gamma + 0.6339 63.39%
Honey bee toxicity - 0.7725 77.25%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.9412 94.12%

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 99.37% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.36% 85.14%
CHEMBL1951 P21397 Monoamine oxidase A 97.13% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.65% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.59% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.46% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.02% 86.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 94.32% 96.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.05% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.45% 97.09%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.84% 97.21%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.81% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.73% 96.38%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.13% 95.89%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 88.03% 93.03%
CHEMBL2535 P11166 Glucose transporter 85.78% 98.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.71% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.52% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.80% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.91% 94.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 82.30% 95.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.84% 96.21%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.35% 90.71%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 80.26% 82.38%

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 139588329
LOTUS LTS0193173
wikiData Q105273562