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Cyclobuxamidine

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 e878699f-55f9-43d9-9198-0eb3c145a0e3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[(1S,3R,6S,8R,11S,12S,15S,16R)-12,16-dimethyl-15-[(1S)-1-(methylamino)ethyl]-7-methylidene-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-N-methylacetamide
SMILES (Canonical) CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C(=O)C)C)C)NC
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)N(C)C(=O)C)C)C)NC
InChI InChI=1S/C27H44N2O/c1-17-20-8-9-23-25(5)12-10-21(18(2)28-6)24(25,4)14-15-27(23)16-26(20,27)13-11-22(17)29(7)19(3)30/h18,20-23,28H,1,8-16H2,2-7H3/t18-,20-,21+,22-,23-,24+,25-,26+,27-/m0/s1
InChI Key QRGMKTWJOOKJNO-ZQZWCTIGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C27H44N2O
Molecular Weight 412.70 g/mol
Exact Mass 412.345364031 g/mol
Topological Polar Surface Area (TPSA) 32.30 Ų
XlogP 5.30
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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CHEMBL464008

2D Structure

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2D Structure of Cyclobuxamidine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9818 98.18%
Caco-2 - 0.5446 54.46%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Lysosomes 0.3397 33.97%
OATP2B1 inhibitior - 0.7159 71.59%
OATP1B1 inhibitior + 0.8394 83.94%
OATP1B3 inhibitior + 0.9280 92.80%
MATE1 inhibitior - 0.8031 80.31%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.8529 85.29%
P-glycoprotein inhibitior - 0.6034 60.34%
P-glycoprotein substrate - 0.5206 52.06%
CYP3A4 substrate + 0.6723 67.23%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.7548 75.48%
CYP3A4 inhibition + 0.6988 69.88%
CYP2C9 inhibition - 0.5197 51.97%
CYP2C19 inhibition - 0.5421 54.21%
CYP2D6 inhibition - 0.8382 83.82%
CYP1A2 inhibition - 0.7036 70.36%
CYP2C8 inhibition - 0.6687 66.87%
CYP inhibitory promiscuity + 0.7125 71.25%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5860 58.60%
Eye corrosion - 0.9782 97.82%
Eye irritation - 0.9388 93.88%
Skin irritation - 0.7244 72.44%
Skin corrosion - 0.8754 87.54%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6481 64.81%
Micronuclear - 0.6700 67.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8099 80.99%
Respiratory toxicity + 0.6111 61.11%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity - 0.7450 74.50%
Acute Oral Toxicity (c) III 0.5461 54.61%
Estrogen receptor binding + 0.7853 78.53%
Androgen receptor binding + 0.7139 71.39%
Thyroid receptor binding + 0.6453 64.53%
Glucocorticoid receptor binding + 0.8097 80.97%
Aromatase binding + 0.6947 69.47%
PPAR gamma + 0.6003 60.03%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6500 65.00%
Fish aquatic toxicity + 0.9953 99.53%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.88% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.79% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.38% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.87% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.61% 89.34%
CHEMBL340 P08684 Cytochrome P450 3A4 90.46% 91.19%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.11% 98.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.07% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 88.17% 96.38%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 87.25% 95.71%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.87% 91.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.44% 95.89%
CHEMBL3837 P07711 Cathepsin L 85.40% 96.61%
CHEMBL2514 O95665 Neurotensin receptor 2 84.23% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.87% 93.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.63% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.41% 97.50%
CHEMBL3492 P49721 Proteasome Macropain subunit 83.24% 90.24%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.55% 91.24%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.99% 96.77%
CHEMBL4208 P20618 Proteasome component C5 81.75% 90.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 81.49% 95.71%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.48% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.47% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 81.26% 85.11%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.19% 97.47%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.89% 95.56%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.75% 82.50%
CHEMBL5028 O14672 ADAM10 80.12% 97.50%

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.
Buxus balearica

Cross-Links

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PubChem 10319511
LOTUS LTS0267098
wikiData Q104888335