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Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-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 cf9b54ea-82e8-4391-a147-ecf369168be3
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3C(=O)C2O)(C)C(=O)OC)C
SMILES (Isomeric) CC1C2C(CCC1=CC(=O)OCCN(C)C)C3(CCCC(C3C(=O)C2O)(C)C(=O)OC)C
InChI InChI=1S/C25H39NO6/c1-15-16(14-18(27)32-13-12-26(4)5)8-9-17-19(15)20(28)21(29)22-24(17,2)10-7-11-25(22,3)23(30)31-6/h14-15,17,19-20,22,28H,7-13H2,1-6H3
InChI Key ARSSWIWXJFPAGJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C25H39NO6
Molecular Weight 449.60 g/mol
Exact Mass 449.27773796 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.61
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,4a,8-trimethyl-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8056 80.56%
Caco-2 - 0.5324 53.24%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7633 76.33%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8180 81.80%
OATP1B3 inhibitior + 0.9107 91.07%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.9681 96.81%
P-glycoprotein inhibitior + 0.6710 67.10%
P-glycoprotein substrate - 0.5348 53.48%
CYP3A4 substrate + 0.7372 73.72%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.8266 82.66%
CYP3A4 inhibition - 0.6068 60.68%
CYP2C9 inhibition - 0.8557 85.57%
CYP2C19 inhibition - 0.9079 90.79%
CYP2D6 inhibition - 0.8067 80.67%
CYP1A2 inhibition - 0.8928 89.28%
CYP2C8 inhibition - 0.7209 72.09%
CYP inhibitory promiscuity - 0.9152 91.52%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8500 85.00%
Carcinogenicity (trinary) Non-required 0.5411 54.11%
Eye corrosion - 0.9866 98.66%
Eye irritation - 0.9528 95.28%
Skin irritation - 0.7005 70.05%
Skin corrosion - 0.9219 92.19%
Ames mutagenesis - 0.5754 57.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3881 38.81%
Micronuclear - 0.6200 62.00%
Hepatotoxicity - 0.7175 71.75%
skin sensitisation - 0.7874 78.74%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.8875 88.75%
Nephrotoxicity - 0.9661 96.61%
Acute Oral Toxicity (c) III 0.7136 71.36%
Estrogen receptor binding + 0.7939 79.39%
Androgen receptor binding + 0.7607 76.07%
Thyroid receptor binding + 0.5769 57.69%
Glucocorticoid receptor binding + 0.7732 77.32%
Aromatase binding + 0.6311 63.11%
PPAR gamma - 0.6134 61.34%
Honey bee toxicity - 0.7515 75.15%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.9413 94.13%

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
CHEMBL4040 P28482 MAP kinase ERK2 99.46% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.71% 96.09%
CHEMBL2581 P07339 Cathepsin D 94.89% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.68% 91.11%
CHEMBL5103 Q969S8 Histone deacetylase 10 93.44% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 89.21% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 88.04% 91.19%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.66% 97.25%
CHEMBL1075317 P61964 WD repeat-containing protein 5 85.78% 96.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 85.58% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.44% 95.56%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.43% 94.33%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 85.09% 97.47%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.81% 98.75%
CHEMBL1937 Q92769 Histone deacetylase 2 84.24% 94.75%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 83.86% 96.90%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.99% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.17% 92.50%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 82.13% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.44% 94.45%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.33% 95.50%
CHEMBL221 P23219 Cyclooxygenase-1 81.12% 90.17%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.87% 91.07%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 80.70% 95.71%
CHEMBL5028 O14672 ADAM10 80.57% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.43% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.34% 92.62%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.20% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.16% 89.00%

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.
Erythrophleum suaveolens

Cross-Links

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PubChem 163057916
LOTUS LTS0146585
wikiData Q104917554