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Cyclobuxine B

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 07d6fec8-b975-47b9-9d47-b281c8d62671
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,6S,8R,11S,12S,14R,15S,16R)-6-(dimethylamino)-12,16-dimethyl-15-[(1S)-1-(methylamino)ethyl]-7-methylidenepentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
SMILES (Canonical) CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)N(C)C)C)C)O)NC
SMILES (Isomeric) C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)N(C)C)C)C)O)NC
InChI InChI=1S/C26H44N2O/c1-16-18-8-9-21-24(4)14-20(29)22(17(2)27-5)23(24,3)12-13-26(21)15-25(18,26)11-10-19(16)28(6)7/h17-22,27,29H,1,8-15H2,2-7H3/t17-,18-,19-,20+,21-,22-,23+,24-,25+,26-/m0/s1
InChI Key OXUFUKZQFXWGDX-UNFUTHLZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H44N2O
Molecular Weight 400.60 g/mol
Exact Mass 400.345364031 g/mol
Topological Polar Surface Area (TPSA) 35.50 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.46
H-Bond Acceptor 3
H-Bond Donor 2
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Cyclobuxine B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9565 95.65%
Caco-2 - 0.5423 54.23%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Lysosomes 0.6622 66.22%
OATP2B1 inhibitior - 0.7210 72.10%
OATP1B1 inhibitior + 0.8674 86.74%
OATP1B3 inhibitior + 0.9226 92.26%
MATE1 inhibitior - 0.9000 90.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.5473 54.73%
P-glycoprotein inhibitior - 0.7289 72.89%
P-glycoprotein substrate - 0.5000 50.00%
CYP3A4 substrate + 0.6593 65.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.5408 54.08%
CYP3A4 inhibition - 0.7273 72.73%
CYP2C9 inhibition - 0.6471 64.71%
CYP2C19 inhibition - 0.7005 70.05%
CYP2D6 inhibition - 0.7961 79.61%
CYP1A2 inhibition - 0.6854 68.54%
CYP2C8 inhibition - 0.7286 72.86%
CYP inhibitory promiscuity - 0.5946 59.46%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5582 55.82%
Eye corrosion - 0.9777 97.77%
Eye irritation - 0.9505 95.05%
Skin irritation - 0.6953 69.53%
Skin corrosion - 0.8546 85.46%
Ames mutagenesis - 0.6600 66.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4924 49.24%
Micronuclear - 0.5500 55.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7868 78.68%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8732 87.32%
Acute Oral Toxicity (c) III 0.5525 55.25%
Estrogen receptor binding + 0.8174 81.74%
Androgen receptor binding + 0.7288 72.88%
Thyroid receptor binding + 0.6460 64.60%
Glucocorticoid receptor binding + 0.8278 82.78%
Aromatase binding + 0.6938 69.38%
PPAR gamma - 0.5182 51.82%
Honey bee toxicity - 0.7439 74.39%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9588 95.88%

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
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 98.18% 83.57%
CHEMBL3837 P07711 Cathepsin L 96.56% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.60% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.88% 91.11%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 90.95% 95.58%
CHEMBL2581 P07339 Cathepsin D 90.67% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 89.90% 99.43%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.36% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 87.61% 94.75%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.23% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.15% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 87.00% 92.88%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.55% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.19% 90.17%
CHEMBL268 P43235 Cathepsin K 85.54% 96.85%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.30% 91.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.58% 100.00%
CHEMBL4482 O96013 Serine/threonine-protein kinase PAK 4 83.44% 95.42%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 82.53% 92.86%
CHEMBL237 P41145 Kappa opioid receptor 82.18% 98.10%
CHEMBL2179 P04062 Beta-glucocerebrosidase 81.98% 85.31%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.49% 98.75%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%
CHEMBL2514 O95665 Neurotensin receptor 2 80.91% 100.00%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 80.79% 82.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.65% 95.56%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.42% 89.34%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 80.18% 96.38%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 80.16% 97.50%
CHEMBL204 P00734 Thrombin 80.03% 96.01%

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 sempervirens

Cross-Links

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PubChem 101596850
LOTUS LTS0184549
wikiData Q104396164