Methyl 2-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate

Details

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Internal ID 88d5fde4-b90a-433d-af3b-f155bd7eac24
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 2-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
SMILES (Isomeric) CC1C2C(CCC1=CC(=O)N(C)CCO)C3(CCC(C(C3CC2=O)(C)C(=O)OC)O)C
InChI InChI=1S/C24H37NO6/c1-14-15(12-20(29)25(4)10-11-26)6-7-16-21(14)17(27)13-18-23(16,2)9-8-19(28)24(18,3)22(30)31-5/h12,14,16,18-19,21,26,28H,6-11,13H2,1-5H3
InChI Key SVMFGPCJDDIVQK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H37NO6
Molecular Weight 435.60 g/mol
Exact Mass 435.26208790 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.96
H-Bond Acceptor 6
H-Bond Donor 2
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 2-hydroxy-7-[2-[2-hydroxyethyl(methyl)amino]-2-oxoethylidene]-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-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 + 0.9167 91.67%
Caco-2 + 0.5858 58.58%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.7358 73.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8608 86.08%
OATP1B3 inhibitior + 0.9196 91.96%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.8633 86.33%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5684 56.84%
CYP3A4 substrate + 0.7325 73.25%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8948 89.48%
CYP3A4 inhibition - 0.5969 59.69%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8640 86.40%
CYP2D6 inhibition - 0.8497 84.97%
CYP1A2 inhibition - 0.8803 88.03%
CYP2C8 inhibition - 0.7154 71.54%
CYP inhibitory promiscuity - 0.8811 88.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.4977 49.77%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9581 95.81%
Skin irritation - 0.7457 74.57%
Skin corrosion - 0.9363 93.63%
Ames mutagenesis - 0.5954 59.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6452 64.52%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7042 70.42%
skin sensitisation - 0.8635 86.35%
Respiratory toxicity + 0.7889 78.89%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.7030 70.30%
Acute Oral Toxicity (c) III 0.6510 65.10%
Estrogen receptor binding + 0.8078 80.78%
Androgen receptor binding + 0.7362 73.62%
Thyroid receptor binding + 0.5883 58.83%
Glucocorticoid receptor binding + 0.8381 83.81%
Aromatase binding + 0.6460 64.60%
PPAR gamma - 0.6120 61.20%
Honey bee toxicity - 0.7289 72.89%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6051 60.51%
Fish aquatic toxicity + 0.8656 86.56%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.09% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.47% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 96.24% 83.82%
CHEMBL2581 P07339 Cathepsin D 93.67% 98.95%
CHEMBL340 P08684 Cytochrome P450 3A4 87.86% 91.19%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.54% 97.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.18% 95.56%
CHEMBL5028 O14672 ADAM10 86.97% 97.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.89% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 86.52% 91.07%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.16% 98.75%
CHEMBL221 P23219 Cyclooxygenase-1 84.90% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.88% 86.33%
CHEMBL237 P41145 Kappa opioid receptor 84.66% 98.10%
CHEMBL226 P30542 Adenosine A1 receptor 84.49% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 84.27% 90.08%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.06% 100.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.79% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.52% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 81.15% 97.79%

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 chlorostachys

Cross-Links

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PubChem 162864977
LOTUS LTS0274863
wikiData Q105262189