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[(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

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

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Internal ID dccdf7ba-9830-4be8-9662-020f0919d8e8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C38H49NO12/c1-11-20(3)32(42)49-28-22(5)18-38(47)26(28)27(41)23(6)29(50-33(43)21(4)12-2)30(48-24(7)40)31(51-34(44)25-14-13-17-39-19-25)36(8,9)15-16-37(10,46)35(38)45/h11-17,19,22,26-31,41,46-47H,6,18H2,1-5,7-10H3/b16-15-,20-11-,21-12-/t22-,26-,27-,28-,29-,30+,31+,37+,38+/m0/s1
InChI Key IFWGAGDERMDFHL-HEEJBZTQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C38H49NO12
Molecular Weight 711.80 g/mol
Exact Mass 711.32547600 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.90
Atomic LogP (AlogP) 3.52
H-Bond Acceptor 13
H-Bond Donor 3
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2S,3aR,5R,6Z,9S,10S,11S,13R,13aS)-10-acetyloxy-3a,5,13-trihydroxy-2,5,8,8-tetramethyl-1,11-bis[[(Z)-2-methylbut-2-enoyl]oxy]-12-methylidene-4-oxo-1,2,3,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] pyridine-3-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9066 90.66%
Caco-2 - 0.8538 85.38%
Blood Brain Barrier - 0.5000 50.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5357 53.57%
OATP2B1 inhibitior - 0.7062 70.62%
OATP1B1 inhibitior + 0.8625 86.25%
OATP1B3 inhibitior + 0.9266 92.66%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9809 98.09%
P-glycoprotein inhibitior + 0.8638 86.38%
P-glycoprotein substrate + 0.5738 57.38%
CYP3A4 substrate + 0.6925 69.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9031 90.31%
CYP3A4 inhibition - 0.7011 70.11%
CYP2C9 inhibition - 0.7627 76.27%
CYP2C19 inhibition - 0.7339 73.39%
CYP2D6 inhibition - 0.9047 90.47%
CYP1A2 inhibition - 0.7414 74.14%
CYP2C8 inhibition + 0.6971 69.71%
CYP inhibitory promiscuity - 0.7412 74.12%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.5045 50.45%
Eye corrosion - 0.9862 98.62%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6986 69.86%
Skin corrosion - 0.9190 91.90%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4444 44.44%
Micronuclear - 0.5800 58.00%
Hepatotoxicity + 0.6699 66.99%
skin sensitisation - 0.7432 74.32%
Respiratory toxicity + 0.8222 82.22%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7500 75.00%
Nephrotoxicity - 0.6016 60.16%
Acute Oral Toxicity (c) III 0.4649 46.49%
Estrogen receptor binding + 0.7750 77.50%
Androgen receptor binding + 0.6591 65.91%
Thyroid receptor binding + 0.6685 66.85%
Glucocorticoid receptor binding + 0.7739 77.39%
Aromatase binding + 0.6389 63.89%
PPAR gamma + 0.7314 73.14%
Honey bee toxicity - 0.7054 70.54%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8579 85.79%

Targets

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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
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.15% 86.33%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 96.92% 89.34%
CHEMBL2581 P07339 Cathepsin D 96.54% 98.95%
CHEMBL1951 P21397 Monoamine oxidase A 92.79% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 92.33% 91.11%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 92.29% 91.24%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.95% 91.07%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.94% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.70% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.37% 96.09%
CHEMBL2996 Q05655 Protein kinase C delta 88.03% 97.79%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.63% 95.89%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.63% 92.88%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.60% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.47% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 82.60% 97.25%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 82.21% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.02% 93.00%
CHEMBL2535 P11166 Glucose transporter 81.99% 98.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.69% 94.00%
CHEMBL4208 P20618 Proteasome component C5 81.22% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 80.98% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.76% 96.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.43% 94.80%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 80.11% 96.67%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 80.04% 94.42%

Plants that contains it

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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.
Euphorbia amygdaloides

Cross-Links

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PubChem 102511219
LOTUS LTS0274511
wikiData Q105112431