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1-[(1S,2R,5S,9S,11R,13R,17R)-5-[[(2S,4S,9aR)-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-11-methyl-6,14-diazapentacyclo[7.6.2.02,7.02,13.013,17]heptadec-6-en-14-yl]ethanone

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 556c98e9-ee4e-468b-9e57-257733471921
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name 1-[(1S,2R,5S,9S,11R,13R,17R)-5-[[(2S,4S,9aR)-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-11-methyl-6,14-diazapentacyclo[7.6.2.02,7.02,13.013,17]heptadec-6-en-14-yl]ethanone
SMILES (Canonical) CC1CC2CCCCN2C(C1)CC3CCC45C6CC7C4(CC(CC7CC5=N3)C)N(C6)C(=O)C
SMILES (Isomeric) C[C@H]1C[C@H]2CCCCN2[C@@H](C1)C[C@@H]3CC[C@@]45[C@@H]6C[C@H]7[C@@]4(C[C@@H](C[C@H]7CC5=N3)C)N(C6)C(=O)C
InChI InChI=1S/C29H45N3O/c1-18-11-24-6-4-5-9-31(24)25(12-18)15-23-7-8-28-22-14-26-21(13-27(28)30-23)10-19(2)16-29(26,28)32(17-22)20(3)33/h18-19,21-26H,4-17H2,1-3H3/t18-,19+,21-,22+,23-,24+,25-,26+,28-,29+/m0/s1
InChI Key BTIUFBOZBCCUHD-BYJFHIIJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C29H45N3O
Molecular Weight 451.70 g/mol
Exact Mass 451.35626307 g/mol
Topological Polar Surface Area (TPSA) 35.90 Ų
XlogP 4.10
Atomic LogP (AlogP) 5.31
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 1-[(1S,2R,5S,9S,11R,13R,17R)-5-[[(2S,4S,9aR)-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-yl]methyl]-11-methyl-6,14-diazapentacyclo[7.6.2.02,7.02,13.013,17]heptadec-6-en-14-yl]ethanone

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9402 94.02%
Caco-2 - 0.5651 56.51%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4497 44.97%
OATP2B1 inhibitior - 0.7218 72.18%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9437 94.37%
MATE1 inhibitior - 0.8217 82.17%
OCT2 inhibitior + 0.5928 59.28%
BSEP inhibitior + 0.8306 83.06%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate + 0.7016 70.16%
CYP3A4 substrate + 0.7005 70.05%
CYP2C9 substrate - 0.8060 80.60%
CYP2D6 substrate - 0.6982 69.82%
CYP3A4 inhibition - 0.7138 71.38%
CYP2C9 inhibition - 0.8395 83.95%
CYP2C19 inhibition - 0.7018 70.18%
CYP2D6 inhibition - 0.7470 74.70%
CYP1A2 inhibition - 0.8354 83.54%
CYP2C8 inhibition + 0.5284 52.84%
CYP inhibitory promiscuity - 0.8859 88.59%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.6840 68.40%
Eye corrosion - 0.9687 96.87%
Eye irritation - 0.8922 89.22%
Skin irritation - 0.7459 74.59%
Skin corrosion - 0.7506 75.06%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear - 0.6900 69.00%
Hepatotoxicity + 0.5750 57.50%
skin sensitisation - 0.8371 83.71%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.6222 62.22%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.6516 65.16%
Acute Oral Toxicity (c) III 0.5857 58.57%
Estrogen receptor binding + 0.7531 75.31%
Androgen receptor binding + 0.7610 76.10%
Thyroid receptor binding - 0.5234 52.34%
Glucocorticoid receptor binding + 0.6447 64.47%
Aromatase binding + 0.5825 58.25%
PPAR gamma + 0.5870 58.70%
Honey bee toxicity - 0.7375 73.75%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity + 0.6045 60.45%
Fish aquatic toxicity + 0.7596 75.96%

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 98.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.63% 97.25%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.89% 82.69%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 91.11% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 90.93% 95.50%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.38% 85.14%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 89.74% 94.78%
CHEMBL340 P08684 Cytochrome P450 3A4 88.92% 91.19%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.55% 86.33%
CHEMBL1914 P06276 Butyrylcholinesterase 87.37% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.65% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.26% 100.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.21% 100.00%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 84.09% 98.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.97% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.12% 93.04%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.85% 90.08%
CHEMBL2581 P07339 Cathepsin D 81.59% 98.95%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.55% 96.90%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 81.19% 99.17%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.13% 97.50%
CHEMBL237 P41145 Kappa opioid receptor 80.67% 98.10%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.03% 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.
Huperzia miyoshiana

Cross-Links

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PubChem 10928492
LOTUS LTS0212818
wikiData Q104945655