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N-[(1R,3R,6R,8S,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanamide

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 3c35d846-db18-4007-93aa-3f3e5e1a9f52
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[(1R,3R,6R,8S,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanamide
SMILES (Canonical) CCCC(=O)NC1CCC23CC24C(CCC3C1(C)C)C5(CCC(C5(CC4=O)C)C(C)N(C)C)C
SMILES (Isomeric) CCCC(=O)N[C@@H]1CC[C@]23C[C@@]24[C@@H](CC[C@@H]3C1(C)C)[C@@]5(CC[C@@H]([C@]5(CC4=O)C)[C@H](C)N(C)C)C
InChI InChI=1S/C30H50N2O2/c1-9-10-25(34)31-23-14-16-29-18-30(29)22(12-11-21(29)26(23,3)4)27(5)15-13-20(19(2)32(7)8)28(27,6)17-24(30)33/h19-23H,9-18H2,1-8H3,(H,31,34)/t19-,20+,21+,22-,23+,27-,28+,29+,30-/m0/s1
InChI Key LTGGNRAWDQDJNH-UPMAXNIISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N2O2
Molecular Weight 470.70 g/mol
Exact Mass 470.38722884 g/mol
Topological Polar Surface Area (TPSA) 49.40 Ų
XlogP 5.70
Atomic LogP (AlogP) 5.84
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(1R,3R,6R,8S,11S,12S,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-7,7,12,16-tetramethyl-18-oxo-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]butanamide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9910 99.10%
Caco-2 - 0.5859 58.59%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.4575 45.75%
OATP2B1 inhibitior - 0.7142 71.42%
OATP1B1 inhibitior + 0.8306 83.06%
OATP1B3 inhibitior + 0.9411 94.11%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.9236 92.36%
P-glycoprotein inhibitior - 0.4766 47.66%
P-glycoprotein substrate + 0.6457 64.57%
CYP3A4 substrate + 0.6620 66.20%
CYP2C9 substrate - 0.8054 80.54%
CYP2D6 substrate - 0.6871 68.71%
CYP3A4 inhibition + 0.6861 68.61%
CYP2C9 inhibition - 0.5787 57.87%
CYP2C19 inhibition - 0.6533 65.33%
CYP2D6 inhibition - 0.7879 78.79%
CYP1A2 inhibition - 0.7767 77.67%
CYP2C8 inhibition - 0.6680 66.80%
CYP inhibitory promiscuity - 0.5212 52.12%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6372 63.72%
Eye corrosion - 0.9863 98.63%
Eye irritation - 0.9344 93.44%
Skin irritation - 0.7425 74.25%
Skin corrosion - 0.7983 79.83%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6522 65.22%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.5531 55.31%
skin sensitisation - 0.8591 85.91%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity + 0.5786 57.86%
Acute Oral Toxicity (c) III 0.5698 56.98%
Estrogen receptor binding + 0.7562 75.62%
Androgen receptor binding + 0.7478 74.78%
Thyroid receptor binding + 0.6494 64.94%
Glucocorticoid receptor binding + 0.7407 74.07%
Aromatase binding + 0.7463 74.63%
PPAR gamma + 0.5837 58.37%
Honey bee toxicity - 0.8355 83.55%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9128 91.28%

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
CHEMBL220 P22303 Acetylcholinesterase 99.59% 94.45%
CHEMBL2581 P07339 Cathepsin D 96.31% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.94% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.54% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.45% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.50% 91.11%
CHEMBL2996 Q05655 Protein kinase C delta 90.67% 97.79%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 89.97% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.22% 96.61%
CHEMBL299 P17252 Protein kinase C alpha 89.00% 98.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.91% 92.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.45% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.32% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.21% 94.45%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 86.27% 97.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 85.88% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 85.76% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.66% 99.17%
CHEMBL2001 Q9H244 Purinergic receptor P2Y12 82.09% 96.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.85% 92.88%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.80% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.12% 94.33%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.09% 96.21%

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.
Buxus balearica

Cross-Links

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PubChem 162933184
LOTUS LTS0259766
wikiData Q105156926