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(1R,2R,15S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,19(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 8f97b6cb-736f-4862-bd70-c698fd8b3cd7
Taxonomy Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
IUPAC Name (1R,2R,15S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,19(28),20(25),21,23-octaene-13,27-dione
SMILES (Canonical) CC1(C2C(CC3(CC2C4=C(O3)C5=C(C(=C(C=C5)OC)OC)N(C4=O)C)C)C6=C(O1)C7=C(C(=C(C=C7)OC)OC)N(C6=O)C)C
SMILES (Isomeric) C[C@]12C[C@H]([C@H]3[C@H](C1)C4=C(C5=C(C(=C(C=C5)OC)OC)N(C4=O)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(43-33)16-10-12-20(39-6)29(41-8)25(16)35(4)31(22)37)14-34(3)15-19(24)23-28(44-34)17-11-13-21(40-7)30(42-9)26(17)36(5)32(23)38/h10-13,18-19,24H,14-15H2,1-9H3/t18-,19+,24-,34-/m1/s1
InChI Key ZWDLLXJCNOSALC-MVMAVUABSA-N
Popularity 2 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 3.40
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,15S,17S)-9,10,23,24-tetramethoxy-3,3,12,17,26-pentamethyl-4,18-dioxa-12,26-diazaheptacyclo[15.11.1.02,15.05,14.06,11.019,28.020,25]nonacosa-5(14),6(11),7,9,19(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 - 0.7410 74.10%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Mitochondria 0.5345 53.45%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.9147 91.47%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.9812 98.12%
P-glycoprotein inhibitior + 0.8700 87.00%
P-glycoprotein substrate - 0.6497 64.97%
CYP3A4 substrate + 0.6663 66.63%
CYP2C9 substrate - 0.6091 60.91%
CYP2D6 substrate - 0.8196 81.96%
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 - 0.6541 65.41%
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 - 0.8769 87.69%
Skin irritation - 0.8334 83.34%
Skin corrosion - 0.9415 94.15%
Ames mutagenesis + 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8952 89.52%
Micronuclear + 0.6200 62.00%
Hepatotoxicity - 0.5009 50.09%
skin sensitisation - 0.8979 89.79%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.7000 70.00%
Nephrotoxicity - 0.7862 78.62%
Acute Oral Toxicity (c) III 0.6401 64.01%
Estrogen receptor binding + 0.8126 81.26%
Androgen receptor binding + 0.7859 78.59%
Thyroid receptor binding + 0.6769 67.69%
Glucocorticoid receptor binding + 0.8328 83.28%
Aromatase binding + 0.7425 74.25%
PPAR gamma + 0.7483 74.83%
Honey bee toxicity - 0.7915 79.15%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.8000 80.00%
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 98.23% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.44% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.92% 94.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.12% 96.77%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.05% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.72% 85.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.22% 89.00%
CHEMBL1871 P10275 Androgen Receptor 91.02% 96.43%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.42% 97.14%
CHEMBL2581 P07339 Cathepsin D 85.75% 98.95%
CHEMBL4940 P07195 L-lactate dehydrogenase B chain 85.65% 95.53%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.62% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.74% 91.11%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 83.76% 94.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.36% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.24% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.00% 93.99%
CHEMBL255 P29275 Adenosine A2b receptor 82.76% 98.59%
CHEMBL4208 P20618 Proteasome component C5 81.99% 90.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.57% 92.62%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.20% 89.62%

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 21727636
LOTUS LTS0175070
wikiData Q105384838