PlantaeDB Logo
Login Sign-up

[(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(2-formylprop-2-enyl)-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-12-yl] acetate

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 4c163691-992f-4ac8-8dae-debb5e86800b
Taxonomy Phenylpropanoids and polyketides > Brevetoxins and derivatives
IUPAC Name [(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(2-formylprop-2-enyl)-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-12-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C52H72O15/c1-26(25-53)15-30-18-42(56-29(4)54)52(9)43(57-30)20-35-36(64-52)19-34-31(58-35)11-10-13-48(5)44(61-34)24-51(8)41(65-48)22-40-49(6,67-51)14-12-32-46(63-40)27(2)16-33-38(59-32)23-50(7)39(60-33)21-37-47(66-50)28(3)17-45(55)62-37/h10-11,17,25,27,30-44,46-47H,1,12-16,18-24H2,2-9H3/b11-10-/t27-,30-,31-,32+,33+,34+,35+,36-,37+,38-,39-,40+,41-,42+,43-,44-,46-,47-,48+,49-,50+,51+,52+/m1/s1
InChI Key TUNQZXMSQOZOOQ-PRICFVRHSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H72O15
Molecular Weight 937.10 g/mol
Exact Mass 936.48712159 g/mol
Topological Polar Surface Area (TPSA) 162.00 Ų
XlogP 4.20
Atomic LogP (AlogP) 6.04
H-Bond Acceptor 15
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,3S,5R,7S,9R,11R,12S,14R,16R,18S,20R,21Z,24S,26R,28S,30R,31R,33S,35R,37S,42R,44S,46R,48S)-14-(2-formylprop-2-enyl)-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-12-yl] acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9669 96.69%
Caco-2 - 0.8609 86.09%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.6844 68.44%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8067 80.67%
OATP1B3 inhibitior - 0.2160 21.60%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9921 99.21%
P-glycoprotein inhibitior + 0.7592 75.92%
P-glycoprotein substrate + 0.7996 79.96%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8994 89.94%
CYP3A4 inhibition - 0.7209 72.09%
CYP2C9 inhibition - 0.9289 92.89%
CYP2C19 inhibition - 0.8859 88.59%
CYP2D6 inhibition - 0.9602 96.02%
CYP1A2 inhibition - 0.6680 66.80%
CYP2C8 inhibition + 0.8033 80.33%
CYP inhibitory promiscuity - 0.9062 90.62%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.6709 67.09%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9031 90.31%
Skin irritation - 0.5289 52.89%
Skin corrosion - 0.9248 92.48%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7969 79.69%
Micronuclear - 0.7500 75.00%
Hepatotoxicity + 0.5755 57.55%
skin sensitisation - 0.7944 79.44%
Respiratory toxicity + 0.7444 74.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity + 0.5740 57.40%
Acute Oral Toxicity (c) III 0.5215 52.15%
Estrogen receptor binding + 0.7921 79.21%
Androgen receptor binding + 0.7595 75.95%
Thyroid receptor binding + 0.5775 57.75%
Glucocorticoid receptor binding + 0.7526 75.26%
Aromatase binding + 0.6571 65.71%
PPAR gamma + 0.7862 78.62%
Honey bee toxicity - 0.6650 66.50%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5600 56.00%
Fish aquatic toxicity + 0.9939 99.39%

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 97.29% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.13% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.65% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.16% 97.25%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.70% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 92.42% 95.89%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.24% 93.40%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.69% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.60% 91.07%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.28% 95.56%
CHEMBL2996 Q05655 Protein kinase C delta 88.14% 97.79%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.46% 97.09%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 87.06% 82.38%
CHEMBL4208 P20618 Proteasome component C5 86.49% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.77% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.81% 100.00%
CHEMBL5028 O14672 ADAM10 83.42% 97.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.39% 97.14%
CHEMBL340 P08684 Cytochrome P450 3A4 82.12% 91.19%
CHEMBL1871 P10275 Androgen Receptor 81.03% 96.43%
CHEMBL241 Q14432 Phosphodiesterase 3A 80.29% 92.94%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.24% 93.04%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 80.15% 90.24%

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 162936226
LOTUS LTS0244192
wikiData Q105264885