PlantaeDB Logo
Login Sign-up

Leucopaxillone 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

Top
Internal ID eea2e91d-69aa-4369-b824-5529abaf01c6
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
IUPAC Name [(2S,3R,5R)-5-acetyloxy-6-hydroxy-2-[(1S,2R,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-8-en-2-yl]-6-methylheptan-3-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H52O8/c1-19(25(41-20(2)35)16-28(30(6,7)38)42-21(3)36)22-14-15-31(8)26-12-10-23-24(11-13-27(37)29(23,4)5)32(26,9)34(39)17-33(22,31)18-40-34/h10,19,22,24-26,28,38-39H,11-18H2,1-9H3/t19-,22+,24+,25+,26-,28+,31-,32-,33-,34-/m0/s1
InChI Key DSTOROHYHNDBMG-SZCSQRRTSA-N
Popularity 4 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H52O8
Molecular Weight 588.80 g/mol
Exact Mass 588.36621861 g/mol
Topological Polar Surface Area (TPSA) 119.00 Ų
XlogP 4.30
Atomic LogP (AlogP) 5.13
H-Bond Acceptor 8
H-Bond Donor 2
Rotatable Bonds 7

Synonyms

Top
CHEMBL506664
[(2S,3R,5R)-5-acetyloxy-6-hydroxy-2-[(1S,2R,5S,6S,14R,15R,16S)-16-hydroxy-5,10,10,15-tetramethyl-11-oxo-17-oxapentacyclo[14.2.1.01,5.06,15.09,14]nonadec-8-en-2-yl]-6-methylheptan-3-yl] acetate

2D Structure

Top
2D Structure of Leucopaxillone B

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9886 98.86%
Caco-2 - 0.7803 78.03%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.8609 86.09%
OATP2B1 inhibitior - 0.7176 71.76%
OATP1B1 inhibitior + 0.8468 84.68%
OATP1B3 inhibitior + 0.9310 93.10%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5939 59.39%
BSEP inhibitior + 0.8618 86.18%
P-glycoprotein inhibitior + 0.7572 75.72%
P-glycoprotein substrate + 0.5961 59.61%
CYP3A4 substrate + 0.7017 70.17%
CYP2C9 substrate - 0.8111 81.11%
CYP2D6 substrate - 0.8702 87.02%
CYP3A4 inhibition - 0.6291 62.91%
CYP2C9 inhibition + 0.5384 53.84%
CYP2C19 inhibition - 0.8379 83.79%
CYP2D6 inhibition - 0.9412 94.12%
CYP1A2 inhibition - 0.7560 75.60%
CYP2C8 inhibition + 0.6379 63.79%
CYP inhibitory promiscuity - 0.8535 85.35%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5071 50.71%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9217 92.17%
Skin irritation + 0.5930 59.30%
Skin corrosion - 0.9389 93.89%
Ames mutagenesis - 0.5037 50.37%
Human Ether-a-go-go-Related Gene inhibition - 0.4707 47.07%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.5515 55.15%
skin sensitisation - 0.9030 90.30%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.8125 81.25%
Nephrotoxicity + 0.5278 52.78%
Acute Oral Toxicity (c) III 0.4817 48.17%
Estrogen receptor binding + 0.6995 69.95%
Androgen receptor binding + 0.7334 73.34%
Thyroid receptor binding - 0.4913 49.13%
Glucocorticoid receptor binding + 0.7484 74.84%
Aromatase binding + 0.7530 75.30%
PPAR gamma + 0.6697 66.97%
Honey bee toxicity - 0.7871 78.71%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9947 99.47%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.59% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.84% 91.11%
CHEMBL2581 P07339 Cathepsin D 98.21% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.74% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.95% 94.45%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.52% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.34% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.68% 97.09%
CHEMBL3837 P07711 Cathepsin L 89.58% 96.61%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.24% 95.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 88.13% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.56% 89.34%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.80% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.10% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.45% 86.33%
CHEMBL221 P23219 Cyclooxygenase-1 84.35% 90.17%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 84.06% 85.14%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.82% 97.14%
CHEMBL4208 P20618 Proteasome component C5 83.75% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.64% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.23% 93.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 83.03% 96.77%
CHEMBL2996 Q05655 Protein kinase C delta 82.46% 97.79%
CHEMBL5028 O14672 ADAM10 82.22% 97.50%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 81.25% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.14% 100.00%
CHEMBL284 P27487 Dipeptidyl peptidase IV 80.25% 95.69%

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.
There are no matching plants.

Cross-Links

Top
PubChem 21573069
LOTUS LTS0028925
wikiData Q104988025