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(1R,2R,15R,17R)-8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7(12),8,10,19(28),20(25),21,23-octaene-13,27-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 0815c97c-f240-4e9d-b376-df103d349d2a
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name (1R,2R,15R,17R)-8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7(12),8,10,19(28),20(25),21,23-octaene-13,27-dione
SMILES (Canonical) CC1(C2C3CC(CC2C4=C(O1)N(C5=C(C4=O)C=CC(=C5OC)OC)C)(OC6=C3C(=O)N(C7=C6C=CC(=C7OC)OC)C)C)C
SMILES (Isomeric) C[C@]12C[C@H]([C@H]3[C@@H](C1)C4=C(N(C5=C(C4=O)C=CC(=C5OC)OC)C)OC3(C)C)C6=C(O2)C7=C(C(=C(C=C7)OC)OC)N(C6=O)C
InChI InChI=1S/C34H38N2O8/c1-33(2)24-18(22-27(37)16-10-12-20(39-6)29(41-8)25(16)36(5)32(22)44-33)14-34(3)15-19(24)23-28(43-34)17-11-13-21(40-7)30(42-9)26(17)35(4)31(23)38/h10-13,18-19,24H,14-15H2,1-9H3/t18-,19-,24+,34+/m0/s1
InChI Key DKVZWAZZZIUTSY-FFTOROLISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H38N2O8
Molecular Weight 602.70 g/mol
Exact Mass 602.26281617 g/mol
Topological Polar Surface Area (TPSA) 96.00 Ų
XlogP 4.00
Atomic LogP (AlogP) 5.02
H-Bond Acceptor 10
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,2R,15R,17R)-8,9,23,24-tetramethoxy-3,3,6,17,26-pentamethyl-4,18-dioxa-6,26-diazaheptacyclo[15.11.1.02,15.05,14.07,12.019,28.020,25]nonacosa-5(14),7(12),8,10,19(28),20(25),21,23-octaene-13,27-dione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8572 85.72%
Caco-2 - 0.7348 73.48%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6143 61.43%
Subcellular localzation Mitochondria 0.5345 53.45%
OATP2B1 inhibitior - 0.7151 71.51%
OATP1B1 inhibitior + 0.9030 90.30%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.6600 66.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9784 97.84%
P-glycoprotein inhibitior + 0.8696 86.96%
P-glycoprotein substrate - 0.5474 54.74%
CYP3A4 substrate + 0.6859 68.59%
CYP2C9 substrate - 0.5799 57.99%
CYP2D6 substrate - 0.8311 83.11%
CYP3A4 inhibition - 0.7874 78.74%
CYP2C9 inhibition - 0.6887 68.87%
CYP2C19 inhibition - 0.6367 63.67%
CYP2D6 inhibition - 0.9347 93.47%
CYP1A2 inhibition + 0.5677 56.77%
CYP2C8 inhibition + 0.4827 48.27%
CYP inhibitory promiscuity - 0.6824 68.24%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.5281 52.81%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8771 87.71%
Skin irritation - 0.8334 83.34%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis + 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8879 88.79%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5009 50.09%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7873 78.73%
Acute Oral Toxicity (c) III 0.6401 64.01%
Estrogen receptor binding + 0.8069 80.69%
Androgen receptor binding + 0.7945 79.45%
Thyroid receptor binding + 0.6679 66.79%
Glucocorticoid receptor binding + 0.8292 82.92%
Aromatase binding + 0.7526 75.26%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.7702 77.02%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7900 79.00%
Fish aquatic toxicity + 0.7709 77.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.47% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.54% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.84% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.56% 94.45%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.85% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.64% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 89.51% 91.49%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 89.04% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.88% 85.14%
CHEMBL1871 P10275 Androgen Receptor 88.76% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.49% 97.14%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 87.14% 95.53%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.23% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.84% 86.33%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 85.00% 94.78%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.35% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.10% 95.89%
CHEMBL255 P29275 Adenosine A2b receptor 83.21% 98.59%
CHEMBL4208 P20618 Proteasome component C5 83.17% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.11% 92.62%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.11% 93.99%
CHEMBL5925 P22413 Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 81.90% 92.38%

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.
Vepris louisii

Cross-Links

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PubChem 21727637
LOTUS LTS0109779
wikiData Q104983803