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1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2R,3R,7S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propan-1-one

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 70655188-81e0-4055-af7a-379f7facedb7
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2R,3R,7S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propan-1-one
SMILES (Canonical) CC(C)C1CCC2(C3CCC45N3C1C2(C4CCC5)CCC(=O)C6(COC7(CCC6O7)C)C)C
SMILES (Isomeric) CC(C)[C@H]1CC[C@]2([C@@H]3CC[C@]45N3[C@@H]1[C@@]2([C@H]4CCC5)CCC(=O)[C@@]6(CO[C@]7(CC[C@@H]6O7)C)C)C
InChI InChI=1S/C29H45NO3/c1-18(2)19-8-13-26(4)21-9-15-28-12-6-7-20(28)29(26,24(19)30(21)28)16-10-22(31)25(3)17-32-27(5)14-11-23(25)33-27/h18-21,23-24H,6-17H2,1-5H3/t19-,20+,21+,23+,24+,25+,26+,27-,28+,29+/m1/s1
InChI Key ANTDTZWYWGCIHC-ITJVSXBYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C29H45NO3
Molecular Weight 455.70 g/mol
Exact Mass 455.33994430 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 5.00
Atomic LogP (AlogP) 5.73
H-Bond Acceptor 4
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1R,4R,5S)-1,4-dimethyl-2,8-dioxabicyclo[3.2.1]octan-4-yl]-3-[(1R,2R,3R,7S,10S,12S,13R)-1-methyl-13-propan-2-yl-11-azapentacyclo[8.5.0.02,12.03,7.07,11]pentadecan-2-yl]propan-1-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9754 97.54%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.5443 54.43%
OATP2B1 inhibitior - 0.8626 86.26%
OATP1B1 inhibitior + 0.8722 87.22%
OATP1B3 inhibitior + 0.9418 94.18%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5000 50.00%
BSEP inhibitior - 0.4712 47.12%
P-glycoprotein inhibitior - 0.5246 52.46%
P-glycoprotein substrate + 0.5279 52.79%
CYP3A4 substrate + 0.6611 66.11%
CYP2C9 substrate - 0.8165 81.65%
CYP2D6 substrate - 0.6571 65.71%
CYP3A4 inhibition - 0.8667 86.67%
CYP2C9 inhibition - 0.8795 87.95%
CYP2C19 inhibition - 0.7780 77.80%
CYP2D6 inhibition - 0.8707 87.07%
CYP1A2 inhibition - 0.7676 76.76%
CYP2C8 inhibition + 0.5266 52.66%
CYP inhibitory promiscuity - 0.8486 84.86%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8900 89.00%
Carcinogenicity (trinary) Non-required 0.6445 64.45%
Eye corrosion - 0.9837 98.37%
Eye irritation - 0.8809 88.09%
Skin irritation - 0.8120 81.20%
Skin corrosion - 0.8683 86.83%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5121 51.21%
Micronuclear - 0.7400 74.00%
Hepatotoxicity + 0.5291 52.91%
skin sensitisation - 0.8169 81.69%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5333 53.33%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.6697 66.97%
Acute Oral Toxicity (c) III 0.6842 68.42%
Estrogen receptor binding + 0.8183 81.83%
Androgen receptor binding + 0.7589 75.89%
Thyroid receptor binding + 0.5494 54.94%
Glucocorticoid receptor binding + 0.8123 81.23%
Aromatase binding + 0.7501 75.01%
PPAR gamma + 0.5836 58.36%
Honey bee toxicity - 0.7913 79.13%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
Fish aquatic toxicity + 0.8816 88.16%

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 98.39% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.61% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.56% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.03% 98.95%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 91.39% 89.05%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.17% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.93% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.29% 82.69%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.86% 95.50%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.49% 96.61%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.47% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 85.43% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 84.52% 90.17%
CHEMBL240 Q12809 HERG 84.25% 89.76%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.61% 89.50%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 83.57% 99.17%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.23% 91.03%
CHEMBL4073 P09237 Matrix metalloproteinase 7 82.59% 97.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.00% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.98% 85.14%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 81.96% 91.24%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.71% 98.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.64% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.07% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 81.07% 96.47%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.82% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.12% 93.04%

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.
Daphniphyllum calycinum

Cross-Links

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PubChem 102275335
LOTUS LTS0159513
wikiData Q104399834