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Buxmicrophylline C

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 0969a912-ef7a-4301-8fa1-85024457ee03
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name N-[(1S,3R,6S,7R,8R,11S,12S,14R,15S,16R)-15-[(1S)-1-(dimethylamino)ethyl]-14-hydroxy-7-(hydroxymethyl)-7,12,16-trimethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-enyl]-2-methylpropanamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H50N2O3/c1-18(2)25(35)31-23-11-12-29-16-30(29)14-13-27(5)24(19(3)32(7)8)20(34)15-28(27,6)22(30)10-9-21(29)26(23,4)17-33/h9-10,18-24,33-34H,11-17H2,1-8H3,(H,31,35)/t19-,20+,21-,22-,23-,24-,26+,27+,28-,29+,30-/m0/s1
InChI Key KDXQAUVFMVXNRX-UFOSPXRXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C30H50N2O3
Molecular Weight 486.70 g/mol
Exact Mass 486.38214346 g/mol
Topological Polar Surface Area (TPSA) 72.80 Ų
XlogP 5.30
Atomic LogP (AlogP) 4.24
H-Bond Acceptor 4
H-Bond Donor 3
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Buxmicrophylline C

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9627 96.27%
Caco-2 - 0.6961 69.61%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.5481 54.81%
OATP2B1 inhibitior - 0.7161 71.61%
OATP1B1 inhibitior + 0.8632 86.32%
OATP1B3 inhibitior + 0.9327 93.27%
MATE1 inhibitior - 0.9426 94.26%
OCT2 inhibitior - 0.6319 63.19%
BSEP inhibitior + 0.5866 58.66%
P-glycoprotein inhibitior - 0.5372 53.72%
P-glycoprotein substrate + 0.5496 54.96%
CYP3A4 substrate + 0.6743 67.43%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7395 73.95%
CYP3A4 inhibition - 0.5148 51.48%
CYP2C9 inhibition - 0.6376 63.76%
CYP2C19 inhibition - 0.7926 79.26%
CYP2D6 inhibition - 0.8049 80.49%
CYP1A2 inhibition - 0.8473 84.73%
CYP2C8 inhibition - 0.7416 74.16%
CYP inhibitory promiscuity - 0.6732 67.32%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6611 66.11%
Eye corrosion - 0.9850 98.50%
Eye irritation - 0.9570 95.70%
Skin irritation - 0.7536 75.36%
Skin corrosion - 0.8951 89.51%
Ames mutagenesis - 0.5824 58.24%
Human Ether-a-go-go-Related Gene inhibition - 0.3724 37.24%
Micronuclear + 0.5300 53.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.8507 85.07%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9625 96.25%
Nephrotoxicity + 0.4766 47.66%
Acute Oral Toxicity (c) III 0.5986 59.86%
Estrogen receptor binding + 0.8175 81.75%
Androgen receptor binding + 0.7601 76.01%
Thyroid receptor binding + 0.6313 63.13%
Glucocorticoid receptor binding + 0.6964 69.64%
Aromatase binding + 0.7148 71.48%
PPAR gamma + 0.5997 59.97%
Honey bee toxicity - 0.7949 79.49%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.8878 88.78%

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 97.84% 96.09%
CHEMBL204 P00734 Thrombin 97.70% 96.01%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.00% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 96.76% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.97% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.11% 96.38%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.11% 97.09%
CHEMBL2581 P07339 Cathepsin D 91.07% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 90.34% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 88.84% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.40% 96.77%
CHEMBL268 P43235 Cathepsin K 87.09% 96.85%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.93% 100.00%
CHEMBL236 P41143 Delta opioid receptor 86.45% 99.35%
CHEMBL2094135 Q96BI3 Gamma-secretase 86.37% 98.05%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.73% 95.50%
CHEMBL2514 O95665 Neurotensin receptor 2 84.66% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.25% 96.61%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.94% 96.95%
CHEMBL299 P17252 Protein kinase C alpha 83.87% 98.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.69% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.24% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.18% 96.90%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.76% 97.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.66% 95.93%
CHEMBL237 P41145 Kappa opioid receptor 82.54% 98.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.60% 90.71%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.52% 94.33%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.05% 98.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.99% 85.14%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.98% 95.83%
CHEMBL340 P08684 Cytochrome P450 3A4 80.95% 91.19%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.24% 95.71%
CHEMBL5600 P27448 Serine/threonine-protein kinase c-TAK1 80.11% 88.81%

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 microphylla

Cross-Links

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PubChem 101904934
LOTUS LTS0015429
wikiData Q105139605