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(1S,2S,17S,19R)-14-hydroxy-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

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 99de8cf9-e11f-4121-a7b8-e8b63b3ab833
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines
IUPAC Name (1S,2S,17S,19R)-14-hydroxy-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C27H31N3O5/c1-24(2)11-9-14-16(35-24)8-7-15-18-20(30(33)19(14)15)25(3,4)17-13-26-10-6-12-29(26)23(32)27(17,21(18)34-5)28-22(26)31/h7-9,11,17,21,33H,6,10,12-13H2,1-5H3,(H,28,31)/t17-,21-,26+,27-/m0/s1
InChI Key MLDRFVIRZQYMDK-WMABAWDQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C27H31N3O5
Molecular Weight 477.60 g/mol
Exact Mass 477.22637110 g/mol
Topological Polar Surface Area (TPSA) 93.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 3.29
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2S,17S,19R)-14-hydroxy-2-methoxy-9,9,16,16-tetramethyl-8-oxa-14,23,25-triazaheptacyclo[17.5.2.01,17.03,15.04,13.07,12.019,23]hexacosa-3(15),4(13),5,7(12),10-pentaene-24,26-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9220 92.20%
Caco-2 - 0.7156 71.56%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.6554 65.54%
OATP2B1 inhibitior - 0.8550 85.50%
OATP1B1 inhibitior + 0.8694 86.94%
OATP1B3 inhibitior + 0.9254 92.54%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8853 88.53%
P-glycoprotein inhibitior + 0.6793 67.93%
P-glycoprotein substrate + 0.6493 64.93%
CYP3A4 substrate + 0.6849 68.49%
CYP2C9 substrate - 0.7965 79.65%
CYP2D6 substrate - 0.8360 83.60%
CYP3A4 inhibition - 0.6554 65.54%
CYP2C9 inhibition - 0.6651 66.51%
CYP2C19 inhibition - 0.6360 63.60%
CYP2D6 inhibition - 0.8377 83.77%
CYP1A2 inhibition - 0.8240 82.40%
CYP2C8 inhibition + 0.5349 53.49%
CYP inhibitory promiscuity - 0.6875 68.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7700 77.00%
Carcinogenicity (trinary) Non-required 0.5709 57.09%
Eye corrosion - 0.9836 98.36%
Eye irritation - 0.9394 93.94%
Skin irritation - 0.7702 77.02%
Skin corrosion - 0.9299 92.99%
Ames mutagenesis - 0.5070 50.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7984 79.84%
Micronuclear + 0.7800 78.00%
Hepatotoxicity - 0.6698 66.98%
skin sensitisation - 0.8521 85.21%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8787 87.87%
Acute Oral Toxicity (c) III 0.6395 63.95%
Estrogen receptor binding + 0.7746 77.46%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding + 0.6915 69.15%
Glucocorticoid receptor binding + 0.6962 69.62%
Aromatase binding + 0.7917 79.17%
PPAR gamma + 0.6686 66.86%
Honey bee toxicity - 0.6693 66.93%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9645 96.45%

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
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 99.40% 94.45%
CHEMBL2581 P07339 Cathepsin D 98.48% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.08% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.67% 91.11%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 94.18% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.52% 85.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 93.43% 93.99%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.40% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.61% 89.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 89.87% 93.40%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.11% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL1937 Q92769 Histone deacetylase 2 88.52% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 88.02% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.36% 95.89%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.15% 97.28%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 84.07% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.71% 86.33%
CHEMBL4895 P30530 Tyrosine-protein kinase receptor UFO 81.99% 90.95%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 81.55% 95.34%
CHEMBL1914 P06276 Butyrylcholinesterase 81.25% 95.00%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 81.11% 95.53%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.85% 95.56%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.67% 97.14%

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 162935260
LOTUS LTS0150051
wikiData Q105166553