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(1Z,3Z,5R,8S,9S,10S,11S,13R,15R,16R,18Z)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-7,20,27,28-tetrone

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 79b3306b-fabb-49e5-b6b1-677b896e1200
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (1Z,3Z,5R,8S,9S,10S,11S,13R,15R,16R,18Z)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-7,20,27,28-tetrone
SMILES (Canonical) CCC1CC2CC3C4CC=CC(=O)NCCC(C5C(=O)C(=C(C=CC4CC(=O)C3C2C1C)O)C(=O)N5)O
SMILES (Isomeric) CC[C@H]1C[C@@H]2C[C@@H]3[C@@H]4C/C=C\C(=O)NCCC(C5C(=O)/C(=C(\C=C/[C@H]4CC(=O)[C@@H]3[C@@H]2[C@H]1C)/O)/C(=O)N5)O
InChI InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7-,26-20-/t14-,15-,16-,17+,18+,19+,21?,24+,25+,27?/m0/s1
InChI Key GXFBXYRIFPTSTH-RJFOPRKGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H38N2O6
Molecular Weight 510.60 g/mol
Exact Mass 510.27298694 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 2.39
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 1

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1Z,3Z,5R,8S,9S,10S,11S,13R,15R,16R,18Z)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-7,20,27,28-tetrone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9620 96.20%
Caco-2 - 0.8673 86.73%
Blood Brain Barrier - 0.7129 71.29%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8751 87.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8299 82.99%
OATP1B3 inhibitior + 0.9293 92.93%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8067 80.67%
BSEP inhibitior - 0.6861 68.61%
P-glycoprotein inhibitior - 0.4809 48.09%
P-glycoprotein substrate + 0.8049 80.49%
CYP3A4 substrate + 0.6806 68.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8901 89.01%
CYP3A4 inhibition - 0.9651 96.51%
CYP2C9 inhibition - 0.8924 89.24%
CYP2C19 inhibition - 0.9094 90.94%
CYP2D6 inhibition - 0.9157 91.57%
CYP1A2 inhibition - 0.8632 86.32%
CYP2C8 inhibition + 0.5416 54.16%
CYP inhibitory promiscuity - 0.9272 92.72%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5718 57.18%
Eye corrosion - 0.9880 98.80%
Eye irritation - 0.9705 97.05%
Skin irritation - 0.7559 75.59%
Skin corrosion - 0.9297 92.97%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition - 0.5565 55.65%
Micronuclear + 0.7300 73.00%
Hepatotoxicity + 0.5670 56.70%
skin sensitisation - 0.8641 86.41%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.5634 56.34%
Acute Oral Toxicity (c) III 0.5992 59.92%
Estrogen receptor binding + 0.7615 76.15%
Androgen receptor binding + 0.7944 79.44%
Thyroid receptor binding - 0.5752 57.52%
Glucocorticoid receptor binding + 0.6778 67.78%
Aromatase binding + 0.5866 58.66%
PPAR gamma + 0.6244 62.44%
Honey bee toxicity - 0.8073 80.73%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.7066 70.66%
Fish aquatic toxicity + 0.6905 69.05%

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 97.96% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 97.31% 94.75%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.63% 97.09%
CHEMBL2581 P07339 Cathepsin D 95.83% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.60% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 93.05% 95.93%
CHEMBL253 P34972 Cannabinoid CB2 receptor 90.50% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.66% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 89.51% 85.14%
CHEMBL325 Q13547 Histone deacetylase 1 89.41% 95.92%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.29% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.86% 94.45%
CHEMBL2996 Q05655 Protein kinase C delta 86.19% 97.79%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.04% 89.00%
CHEMBL299 P17252 Protein kinase C alpha 84.24% 98.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.68% 93.03%
CHEMBL1902 P62942 FK506-binding protein 1A 83.27% 97.05%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.06% 85.31%
CHEMBL255 P29275 Adenosine A2b receptor 82.38% 98.59%
CHEMBL3045 P05771 Protein kinase C beta 81.67% 97.63%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.46% 95.50%

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 139588504
LOTUS LTS0261188
wikiData Q105023031