PlantaeDB Logo
Login Sign-up

[(2R,3R,4R,6R)-6-[[(1R,5R,6R,8S,9Z,11R,15Z,17R)-5-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-1,7-dihydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

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 ab474e27-7187-4bbe-9b6f-2e27ec956ab4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [(2R,3R,4R,6R)-6-[[(1R,5R,6R,8S,9Z,11R,15Z,17R)-5-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-1,7-dihydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C42H69NO12/c1-10-31(32(44)11-2)37(47)26(6)20-27(7)40-28(8)36(46)23(3)16-17-30(52-35-21-33(53-41(43)49)38(48)29(9)51-35)15-13-12-14-24(4)39-25(5)18-19-42(50,55-39)22-34(45)54-40/h14,16-18,23,26-31,33,35-40,46-48,50H,10-13,15,19-22H2,1-9H3,(H2,43,49)/b17-16-,24-14-/t23-,26+,27+,28+,29+,30+,31+,33+,35-,36?,37-,38+,39+,40+,42+/m0/s1
InChI Key VNWFMKPKQQJGNF-OSKCZZDYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C42H69NO12
Molecular Weight 780.00 g/mol
Exact Mass 779.48197664 g/mol
Topological Polar Surface Area (TPSA) 204.00 Ų
XlogP 4.40
Atomic LogP (AlogP) 5.41
H-Bond Acceptor 12
H-Bond Donor 5
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2R,3R,4R,6R)-6-[[(1R,5R,6R,8S,9Z,11R,15Z,17R)-5-[(2R,4R,5S,6S)-6-ethyl-5-hydroxy-4-methyl-7-oxononan-2-yl]-1,7-dihydroxy-6,8,16,18-tetramethyl-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9040 90.40%
Caco-2 - 0.8676 86.76%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.5649 56.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8102 81.02%
OATP1B3 inhibitior + 0.9059 90.59%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8572 85.72%
BSEP inhibitior + 0.9084 90.84%
P-glycoprotein inhibitior + 0.7592 75.92%
P-glycoprotein substrate + 0.7866 78.66%
CYP3A4 substrate + 0.7252 72.52%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8788 87.88%
CYP3A4 inhibition + 0.5073 50.73%
CYP2C9 inhibition - 0.8338 83.38%
CYP2C19 inhibition - 0.7584 75.84%
CYP2D6 inhibition - 0.9151 91.51%
CYP1A2 inhibition - 0.8172 81.72%
CYP2C8 inhibition + 0.7462 74.62%
CYP inhibitory promiscuity - 0.8826 88.26%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.5317 53.17%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9164 91.64%
Skin irritation - 0.6911 69.11%
Skin corrosion - 0.9270 92.70%
Ames mutagenesis - 0.6070 60.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6924 69.24%
Micronuclear + 0.5800 58.00%
Hepatotoxicity + 0.5762 57.62%
skin sensitisation - 0.8629 86.29%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9444 94.44%
Acute Oral Toxicity (c) III 0.5518 55.18%
Estrogen receptor binding + 0.8167 81.67%
Androgen receptor binding + 0.6192 61.92%
Thyroid receptor binding + 0.5197 51.97%
Glucocorticoid receptor binding + 0.7868 78.68%
Aromatase binding + 0.5815 58.15%
PPAR gamma + 0.7893 78.93%
Honey bee toxicity - 0.6802 68.02%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6100 61.00%
Fish aquatic toxicity + 0.9786 97.86%

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 99.54% 90.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.12% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.47% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.38% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 97.09% 97.09%
CHEMBL2581 P07339 Cathepsin D 96.12% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 95.63% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 93.79% 96.47%
CHEMBL4208 P20618 Proteasome component C5 92.58% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.17% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.56% 93.56%
CHEMBL3401 O75469 Pregnane X receptor 90.15% 94.73%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.89% 89.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.60% 96.61%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 89.30% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.28% 96.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.15% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.86% 95.56%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.31% 96.21%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.18% 91.07%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.63% 86.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.61% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.32% 95.17%
CHEMBL2996 Q05655 Protein kinase C delta 83.39% 97.79%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 81.53% 83.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.52% 90.71%
CHEMBL5255 O00206 Toll-like receptor 4 81.44% 92.50%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 80.10% 92.32%

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 101285685
LOTUS LTS0044433
wikiData Q105289986