PlantaeDB Logo
Login Sign-up

[20-[11-[Formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundeca-7,10-dienyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-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 81a674d4-3d32-4fab-b1ff-da17861c04dd
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name [20-[11-[formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundeca-7,10-dienyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C47H67N5O13/c1-27(16-17-52(7)26-53)18-30(4)37(54)15-14-29(3)40(59-9)22-41-32(6)39(58-8)12-11-13-42-49-35(24-61-42)45-51-36(25-63-45)46-50-34(23-62-46)44(60-10)31(5)38(55)20-28(2)19-33(64-47(48)57)21-43(56)65-41/h11,13,16-18,23-29,31-33,38-41,44,55H,12,14-15,19-22H2,1-10H3,(H2,48,57)
InChI Key FBMVXDQBPTYEAM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H67N5O13
Molecular Weight 910.10 g/mol
Exact Mass 909.47353721 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 5.20
Atomic LogP (AlogP) 7.49
H-Bond Acceptor 16
H-Bond Donor 2
Rotatable Bonds 15

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [20-[11-[Formyl(methyl)amino]-2-methoxy-3,7,9-trimethyl-6-oxoundeca-7,10-dienyl]-12-hydroxy-10,22-dimethoxy-11,14,21-trimethyl-18-oxo-3,7,19,27-tetraoxa-29,30,31-triazatetracyclo[24.2.1.12,5.16,9]hentriaconta-1(28),2(31),4,6(30),8,24,26(29)-heptaen-16-yl] carbamate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8513 85.13%
Caco-2 - 0.8603 86.03%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.3942 39.42%
OATP2B1 inhibitior - 0.5788 57.88%
OATP1B1 inhibitior + 0.8154 81.54%
OATP1B3 inhibitior + 0.9210 92.10%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.7822 78.22%
BSEP inhibitior + 0.9888 98.88%
P-glycoprotein inhibitior + 0.7675 76.75%
P-glycoprotein substrate + 0.8304 83.04%
CYP3A4 substrate + 0.7385 73.85%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8723 87.23%
CYP3A4 inhibition - 0.5242 52.42%
CYP2C9 inhibition - 0.8286 82.86%
CYP2C19 inhibition - 0.7702 77.02%
CYP2D6 inhibition - 0.8899 88.99%
CYP1A2 inhibition - 0.6773 67.73%
CYP2C8 inhibition + 0.7803 78.03%
CYP inhibitory promiscuity - 0.9118 91.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.4780 47.80%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9061 90.61%
Skin irritation - 0.7740 77.40%
Skin corrosion - 0.9256 92.56%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7629 76.29%
Micronuclear + 0.8300 83.00%
Hepatotoxicity + 0.5983 59.83%
skin sensitisation - 0.8649 86.49%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.8500 85.00%
Nephrotoxicity - 0.6628 66.28%
Acute Oral Toxicity (c) III 0.5739 57.39%
Estrogen receptor binding + 0.7943 79.43%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.6496 64.96%
Glucocorticoid receptor binding + 0.7896 78.96%
Aromatase binding + 0.5802 58.02%
PPAR gamma + 0.8068 80.68%
Honey bee toxicity - 0.6077 60.77%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity - 0.5052 50.52%
Fish aquatic toxicity + 0.9485 94.85%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.55% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.94% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.15% 99.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 92.05% 91.19%
CHEMBL226 P30542 Adenosine A1 receptor 91.77% 95.93%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 91.10% 92.29%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.78% 97.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 90.52% 90.71%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.46% 95.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.28% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.19% 95.89%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.18% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.15% 94.45%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.86% 96.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.57% 100.00%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.90% 93.10%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 83.49% 99.23%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.15% 90.08%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.07% 85.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.83% 89.34%
CHEMBL4015 P41597 C-C chemokine receptor type 2 81.61% 98.57%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.35% 93.00%
CHEMBL251 P29274 Adenosine A2a receptor 80.33% 94.40%
CHEMBL3891 P07384 Calpain 1 80.29% 93.04%

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 163049289
LOTUS LTS0112407
wikiData Q104992743