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methyl (1S,4aR,4bR,7E,8R,8aR,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-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 eb3c77cf-f14e-4b9a-ba38-a5a93f066535
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (1S,4aR,4bR,7E,8R,8aR,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)OCCNC)C3(CCCC(C3C(=O)C2O)(C)C(=O)OC)C
SMILES (Isomeric) C[C@@H]\1[C@@H]2[C@@H](CC/C1=C\C(=O)OCCNC)[C@]3(CCC[C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)C
InChI InChI=1S/C24H37NO6/c1-14-15(13-17(26)31-12-11-25-4)7-8-16-18(14)19(27)20(28)21-23(16,2)9-6-10-24(21,3)22(29)30-5/h13-14,16,18-19,21,25,27H,6-12H2,1-5H3/b15-13+/t14-,16+,18+,19+,21+,23+,24-/m0/s1
InChI Key GIXHVOWBYFQWRP-CFZQKRDFSA-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) 102.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,4aR,4bR,7E,8R,8aR,9R,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-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 + 0.9005 90.05%
Caco-2 - 0.5990 59.90%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.7230 72.30%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8242 82.42%
OATP1B3 inhibitior + 0.9185 91.85%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.9192 91.92%
P-glycoprotein inhibitior + 0.6885 68.85%
P-glycoprotein substrate - 0.5321 53.21%
CYP3A4 substrate + 0.7103 71.03%
CYP2C9 substrate - 0.7828 78.28%
CYP2D6 substrate - 0.8523 85.23%
CYP3A4 inhibition - 0.5985 59.85%
CYP2C9 inhibition - 0.8765 87.65%
CYP2C19 inhibition - 0.8426 84.26%
CYP2D6 inhibition - 0.8335 83.35%
CYP1A2 inhibition - 0.8817 88.17%
CYP2C8 inhibition - 0.6180 61.80%
CYP inhibitory promiscuity - 0.9075 90.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6283 62.83%
Eye corrosion - 0.9885 98.85%
Eye irritation - 0.9603 96.03%
Skin irritation - 0.6442 64.42%
Skin corrosion - 0.9383 93.83%
Ames mutagenesis - 0.6054 60.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7012 70.12%
Micronuclear - 0.6500 65.00%
Hepatotoxicity - 0.6927 69.27%
skin sensitisation - 0.8224 82.24%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity - 0.9348 93.48%
Acute Oral Toxicity (c) III 0.6705 67.05%
Estrogen receptor binding + 0.8011 80.11%
Androgen receptor binding + 0.7702 77.02%
Thyroid receptor binding + 0.6553 65.53%
Glucocorticoid receptor binding + 0.8224 82.24%
Aromatase binding + 0.6842 68.42%
PPAR gamma - 0.5712 57.12%
Honey bee toxicity - 0.7703 77.03%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8182 81.82%

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 98.97% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.41% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.92% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.14% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.69% 97.25%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 91.41% 91.07%
CHEMBL3437 Q16853 Amine oxidase, copper containing 87.80% 94.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.58% 94.45%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.62% 91.24%
CHEMBL1075317 P61964 WD repeat-containing protein 5 86.41% 96.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.24% 96.77%
CHEMBL340 P08684 Cytochrome P450 3A4 83.96% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 83.85% 92.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.61% 86.33%
CHEMBL5261 Q7L7X3 Serine/threonine-protein kinase TAO1 83.15% 89.33%
CHEMBL299 P17252 Protein kinase C alpha 82.07% 98.03%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.06% 97.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.97% 98.75%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 81.91% 94.33%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.07% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.90% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.89% 95.50%
CHEMBL5028 O14672 ADAM10 80.54% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.45% 100.00%
CHEMBL255 P29275 Adenosine A2b receptor 80.36% 98.59%

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 163186401
LOTUS LTS0137523
wikiData Q105009259