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[10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[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 da353a6a-432b-44a5-beba-2e889a764e3a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Jatrophane and cyclojatrophane diterpenoids
IUPAC Name [10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[12]annulen-9-yl] pyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H45NO10/c1-18(2)31(39)44-28-21(5)16-34(41)26(28)27(43-23(7)37)20(4)15-25(42-22(6)36)30(33(8,9)13-12-19(3)29(34)38)45-32(40)24-11-10-14-35-17-24/h10-14,17-19,21,25-28,30,41H,4,15-16H2,1-3,5-9H3
InChI Key JHVUJNLMTIOWKU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H45NO10
Molecular Weight 627.70 g/mol
Exact Mass 627.30434663 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.17
H-Bond Acceptor 11
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [10,13-diacetyloxy-3a-hydroxy-2,5,8,8-tetramethyl-12-methylidene-1-(2-methylpropanoyloxy)-4-oxo-2,3,5,9,10,11,13,13a-octahydro-1H-cyclopenta[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 + 0.9768 97.68%
Caco-2 - 0.8227 82.27%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.6116 61.16%
OATP2B1 inhibitior - 0.5660 56.60%
OATP1B1 inhibitior + 0.8620 86.20%
OATP1B3 inhibitior + 0.9026 90.26%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior + 0.9913 99.13%
P-glycoprotein inhibitior + 0.8937 89.37%
P-glycoprotein substrate + 0.6168 61.68%
CYP3A4 substrate + 0.6892 68.92%
CYP2C9 substrate - 0.8021 80.21%
CYP2D6 substrate - 0.8874 88.74%
CYP3A4 inhibition - 0.5153 51.53%
CYP2C9 inhibition - 0.7871 78.71%
CYP2C19 inhibition - 0.7127 71.27%
CYP2D6 inhibition - 0.9125 91.25%
CYP1A2 inhibition - 0.7203 72.03%
CYP2C8 inhibition + 0.6837 68.37%
CYP inhibitory promiscuity - 0.8558 85.58%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5143 51.43%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9167 91.67%
Skin irritation - 0.6959 69.59%
Skin corrosion - 0.9284 92.84%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4491 44.91%
Micronuclear - 0.6200 62.00%
Hepatotoxicity + 0.6428 64.28%
skin sensitisation - 0.6887 68.87%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity - 0.6519 65.19%
Acute Oral Toxicity (c) III 0.4975 49.75%
Estrogen receptor binding + 0.7432 74.32%
Androgen receptor binding + 0.6479 64.79%
Thyroid receptor binding + 0.6389 63.89%
Glucocorticoid receptor binding + 0.7378 73.78%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.6803 68.03%
Honey bee toxicity - 0.6320 63.20%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.8655 86.55%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.72% 91.49%
CHEMBL2581 P07339 Cathepsin D 97.20% 98.95%
CHEMBL2996 Q05655 Protein kinase C delta 96.73% 97.79%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.50% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.79% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.58% 97.25%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 92.48% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.69% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.51% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.91% 91.24%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.78% 99.23%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.36% 85.14%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 89.83% 95.71%
CHEMBL221 P23219 Cyclooxygenase-1 89.66% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.34% 95.89%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.14% 91.07%
CHEMBL2535 P11166 Glucose transporter 89.06% 98.75%
CHEMBL3437 Q16853 Amine oxidase, copper containing 88.98% 94.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 87.63% 94.80%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 86.88% 98.75%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.13% 92.88%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.60% 96.67%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.48% 89.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.94% 83.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.22% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.70% 97.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.18% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.13% 97.09%

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 characias

Cross-Links

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PubChem 162871917
LOTUS LTS0057037
wikiData Q105128403