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Lolitrem C

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 f56251a9-a913-40f5-9356-c880fe791b15
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name (1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylpropyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
SMILES (Canonical) CC(C)CC1OC2C(C(O1)(C)C)OC3CCC4(C5(C(CCC4(C36C2O6)O)CC7=C5NC8=C7C9=C(C=C8)C(=O)C1C(C9)C(OC1(C)C)(C)C)C)C
SMILES (Isomeric) CC(C)C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4(CC[C@@H]6[C@@]5(C7=C(C6)C8=C(N7)C=CC9=C8C[C@@H]3[C@@H](C9=O)C(OC3(C)C)(C)C)C)O)C)O[C@@H]2C(O1)(C)C
InChI InChI=1S/C42H57NO7/c1-20(2)17-28-47-32-34(38(7,8)48-28)46-27-14-15-39(9)40(10)21(13-16-41(39,45)42(27)35(32)49-42)18-24-29-23-19-25-30(37(5,6)50-36(25,3)4)31(44)22(23)11-12-26(29)43-33(24)40/h11-12,20-21,25,27-28,30,32,34-35,43,45H,13-19H2,1-10H3/t21-,25+,27-,28-,30-,32+,34-,35+,39+,40+,41-,42-/m0/s1
InChI Key LUFWRTHVYHNYCL-WZGHVFPCSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C42H57NO7
Molecular Weight 687.90 g/mol
Exact Mass 687.41350316 g/mol
Topological Polar Surface Area (TPSA) 103.00 Ų
XlogP 6.00
Atomic LogP (AlogP) 6.95
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 2

Synonyms

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706J1YNB3W
109862-63-7
(1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylpropyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo(17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31)hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
(1S,9R,13R,19S,22S,23S,25R,26R,28S,31S,33S,36R)-22-hydroxy-1,10,10,12,12,30,30,36-octamethyl-28-(2-methylpropyl)-11,24,27,29,32-pentaoxa-3-azadecacyclo[17.17.0.02,17.04,16.07,15.09,13.022,36.023,25.023,33.026,31]hexatriaconta-2(17),4(16),5,7(15)-tetraen-8-one
RefChem:153970
CHEBI:214722
44,45-DIHYDROLOLITREM B

2D Structure

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2D Structure of Lolitrem C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9611 96.11%
Caco-2 - 0.8197 81.97%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.4722 47.22%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8252 82.52%
OATP1B3 inhibitior + 0.8794 87.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9890 98.90%
P-glycoprotein inhibitior + 0.7866 78.66%
P-glycoprotein substrate + 0.7614 76.14%
CYP3A4 substrate + 0.7285 72.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8528 85.28%
CYP3A4 inhibition - 0.7252 72.52%
CYP2C9 inhibition - 0.8743 87.43%
CYP2C19 inhibition - 0.8361 83.61%
CYP2D6 inhibition - 0.9220 92.20%
CYP1A2 inhibition - 0.5868 58.68%
CYP2C8 inhibition + 0.6846 68.46%
CYP inhibitory promiscuity - 0.8557 85.57%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5893 58.93%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9163 91.63%
Skin irritation - 0.7392 73.92%
Skin corrosion - 0.9283 92.83%
Ames mutagenesis + 0.5266 52.66%
Human Ether-a-go-go-Related Gene inhibition + 0.6826 68.26%
Micronuclear - 0.5000 50.00%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8378 83.78%
Respiratory toxicity + 0.8778 87.78%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity + 0.7952 79.52%
Acute Oral Toxicity (c) III 0.5613 56.13%
Estrogen receptor binding + 0.7571 75.71%
Androgen receptor binding + 0.7622 76.22%
Thyroid receptor binding + 0.5710 57.10%
Glucocorticoid receptor binding + 0.7931 79.31%
Aromatase binding + 0.7527 75.27%
PPAR gamma + 0.7288 72.88%
Honey bee toxicity - 0.7565 75.65%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9643 96.43%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.70% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.13% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.47% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 96.38% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.90% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.91% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.06% 89.34%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.62% 95.56%
CHEMBL2094135 Q96BI3 Gamma-secretase 91.49% 98.05%
CHEMBL1937 Q92769 Histone deacetylase 2 90.09% 94.75%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 89.71% 93.04%
CHEMBL3192 Q9BY41 Histone deacetylase 8 89.39% 93.99%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.97% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.67% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.55% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.21% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 87.27% 93.40%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.94% 100.00%
CHEMBL3310 Q96DB2 Histone deacetylase 11 85.28% 88.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 84.56% 95.56%
CHEMBL1902 P62942 FK506-binding protein 1A 84.46% 97.05%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.38% 86.33%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.31% 85.94%
CHEMBL3837 P07711 Cathepsin L 83.31% 96.61%
CHEMBL255 P29275 Adenosine A2b receptor 83.29% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.37% 90.08%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.90% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.71% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.62% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.41% 94.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 80.96% 85.11%

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 101917224
LOTUS LTS0272549
wikiData Q104921320