PlantaeDB Logo
Login Sign-up

(+)-Buxafuranamide

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

Top
Internal ID e4eefd6a-2a2f-4108-8834-14b5177b6632
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
IUPAC Name [(1S,3R,4S,6R,7S,8R,13S,16S,17S,20R)-16-benzamido-7-[(1S)-1-(dimethylamino)ethyl]-13-hydroxy-4,8,17-trimethyl-19-oxapentacyclo[11.6.1.03,11.04,8.017,20]icosa-10,14-dien-6-yl] acetate
SMILES (Canonical) CC(C1C(CC2(C1(CC=C3C2CC4C5C(CO4)(C(C=CC5(C3)O)NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
SMILES (Isomeric) C[C@@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CC=C3[C@H]2C[C@H]4[C@H]5[C@](CO4)([C@H](C=C[C@]5(C3)O)NC(=O)C6=CC=CC=C6)C)C)C)OC(=O)C)N(C)C
InChI InChI=1S/C35H48N2O5/c1-21(37(6)7)29-27(42-22(2)38)19-34(5)25-17-26-30-32(3,20-41-26)28(36-31(39)23-11-9-8-10-12-23)14-16-35(30,40)18-24(25)13-15-33(29,34)4/h8-14,16,21,25-30,40H,15,17-20H2,1-7H3,(H,36,39)/t21-,25+,26-,27+,28-,29-,30-,32+,33+,34-,35+/m0/s1
InChI Key VCPJZJYGJJULKC-RRWISKKNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C35H48N2O5
Molecular Weight 576.80 g/mol
Exact Mass 576.35632264 g/mol
Topological Polar Surface Area (TPSA) 88.10 Ų
XlogP 4.20
Atomic LogP (AlogP) 4.76
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

Top
CHEBI:70426
Q27138764

2D Structure

Top
2D Structure of (+)-Buxafuranamide

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9740 97.40%
Caco-2 - 0.7844 78.44%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Mitochondria 0.5626 56.26%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9374 93.74%
MATE1 inhibitior - 0.8072 80.72%
OCT2 inhibitior - 0.8859 88.59%
BSEP inhibitior + 0.9894 98.94%
P-glycoprotein inhibitior + 0.7901 79.01%
P-glycoprotein substrate + 0.7142 71.42%
CYP3A4 substrate + 0.7194 71.94%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7982 79.82%
CYP3A4 inhibition + 0.5000 50.00%
CYP2C9 inhibition - 0.8038 80.38%
CYP2C19 inhibition - 0.7974 79.74%
CYP2D6 inhibition - 0.9071 90.71%
CYP1A2 inhibition - 0.8037 80.37%
CYP2C8 inhibition + 0.7196 71.96%
CYP inhibitory promiscuity - 0.8333 83.33%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5118 51.18%
Eye corrosion - 0.9861 98.61%
Eye irritation - 0.9377 93.77%
Skin irritation - 0.7608 76.08%
Skin corrosion - 0.9257 92.57%
Ames mutagenesis + 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7989 79.89%
Micronuclear + 0.7600 76.00%
Hepatotoxicity + 0.5587 55.87%
skin sensitisation - 0.8508 85.08%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.9778 97.78%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity + 0.6852 68.52%
Acute Oral Toxicity (c) III 0.5307 53.07%
Estrogen receptor binding + 0.7759 77.59%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.5918 59.18%
Glucocorticoid receptor binding + 0.7898 78.98%
Aromatase binding + 0.6977 69.77%
PPAR gamma + 0.7727 77.27%
Honey bee toxicity - 0.6394 63.94%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.6300 63.00%
Fish aquatic toxicity + 0.9956 99.56%

Targets

Top

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
CHEMBL221 P23219 Cyclooxygenase-1 98.89% 90.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.53% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.33% 91.49%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.10% 94.08%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 94.37% 94.62%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL1914 P06276 Butyrylcholinesterase 92.66% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.11% 95.56%
CHEMBL5028 O14672 ADAM10 90.28% 97.50%
CHEMBL340 P08684 Cytochrome P450 3A4 90.16% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.97% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 88.71% 94.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.96% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.27% 97.25%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 84.01% 96.47%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.90% 97.14%
CHEMBL2782 P35610 Acyl coenzyme A:cholesterol acyltransferase 1 83.51% 91.65%
CHEMBL2581 P07339 Cathepsin D 83.28% 98.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 83.20% 94.97%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.34% 98.75%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 81.63% 87.67%
CHEMBL205 P00918 Carbonic anhydrase II 81.17% 98.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.10% 86.33%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.97% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.60% 100.00%

Plants that contains it

Top
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 papillosa

Cross-Links

Top
PubChem 70698259
LOTUS LTS0253247
wikiData Q27138764