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

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 55e70a10-0cc6-4a46-b9c1-9b378699eb21
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids
IUPAC Name (3E,5S,7S,8R,9S,10S,11S,13R,15R,16S,18Z)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N2O5/c1-3-16-12-18-13-20-19-6-4-8-24(34)30-11-5-7-21-28(35)27(29(36)31-21)22(32)10-9-17(19)14-23(33)26(20)25(18)15(16)2/h4,8-10,15-21,23,25-26,32-33H,3,5-7,11-14H2,1-2H3,(H,30,34)(H,31,36)/b8-4-,10-9+,27-22?/t15-,16-,17+,18+,19-,20+,21?,23-,25+,26-/m0/s1
InChI Key OISJWCVQNCEVJJ-FUOFYYPHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N2O5
Molecular Weight 496.60 g/mol
Exact Mass 496.29372238 g/mol
Topological Polar Surface Area (TPSA) 116.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 3.21
H-Bond Acceptor 5
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 (3E,5S,7S,8R,9S,10S,11S,13R,15R,16S,18Z)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.08,15.09,13]octacosa-1,3,18-triene-20,27,28-trione

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9813 98.13%
Caco-2 - 0.8408 84.08%
Blood Brain Barrier - 0.5879 58.79%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8678 86.78%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.8145 81.45%
OATP1B3 inhibitior + 0.9308 93.08%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7128 71.28%
BSEP inhibitior - 0.5591 55.91%
P-glycoprotein inhibitior - 0.4469 44.69%
P-glycoprotein substrate + 0.7316 73.16%
CYP3A4 substrate + 0.6720 67.20%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8896 88.96%
CYP3A4 inhibition - 0.9514 95.14%
CYP2C9 inhibition - 0.8886 88.86%
CYP2C19 inhibition - 0.9012 90.12%
CYP2D6 inhibition - 0.9140 91.40%
CYP1A2 inhibition - 0.8540 85.40%
CYP2C8 inhibition + 0.4577 45.77%
CYP inhibitory promiscuity - 0.8538 85.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5698 56.98%
Eye corrosion - 0.9886 98.86%
Eye irritation - 0.9693 96.93%
Skin irritation - 0.7537 75.37%
Skin corrosion - 0.9306 93.06%
Ames mutagenesis - 0.6024 60.24%
Human Ether-a-go-go-Related Gene inhibition - 0.5736 57.36%
Micronuclear + 0.7100 71.00%
Hepatotoxicity + 0.6000 60.00%
skin sensitisation - 0.8700 87.00%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.7427 74.27%
Acute Oral Toxicity (c) III 0.6060 60.60%
Estrogen receptor binding + 0.7624 76.24%
Androgen receptor binding + 0.7978 79.78%
Thyroid receptor binding - 0.5772 57.72%
Glucocorticoid receptor binding + 0.5641 56.41%
Aromatase binding + 0.5257 52.57%
PPAR gamma + 0.5581 55.81%
Honey bee toxicity - 0.8487 84.87%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.6612 66.12%

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 97.07% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.67% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.17% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.90% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.09% 97.09%
CHEMBL325 Q13547 Histone deacetylase 1 95.01% 95.92%
CHEMBL1937 Q92769 Histone deacetylase 2 95.00% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.16% 85.14%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.57% 82.69%
CHEMBL5103 Q969S8 Histone deacetylase 10 89.75% 90.08%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.69% 92.94%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.68% 94.45%
CHEMBL1978 P11511 Cytochrome P450 19A1 88.24% 91.76%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.63% 91.07%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.29% 93.03%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.91% 96.77%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.85% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.50% 100.00%
CHEMBL226 P30542 Adenosine A1 receptor 86.27% 95.93%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.06% 96.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.60% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.65% 99.23%
CHEMBL255 P29275 Adenosine A2b receptor 81.51% 98.59%
CHEMBL3045 P05771 Protein kinase C beta 80.98% 97.63%

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 163191266
LOTUS LTS0156914
wikiData Q105192733