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methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2,9-dihydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-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 9bd69f8c-4bfd-4ae6-a2db-390fa320f136
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids
IUPAC Name methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2,9-dihydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-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)NCCO)C3(CCC(C(C3C(=O)C2O)(C)C(=O)OC)O)C
SMILES (Isomeric) C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)NCCO)[C@]3(CC[C@@H]([C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)O)C
InChI InChI=1S/C23H35NO7/c1-12-13(11-16(27)24-9-10-25)5-6-14-17(12)18(28)19(29)20-22(14,2)8-7-15(26)23(20,3)21(30)31-4/h11-12,14-15,17-18,20,25-26,28H,5-10H2,1-4H3,(H,24,27)/b13-11+/t12-,14-,15-,17-,18+,20+,22+,23-/m0/s1
InChI Key RBWCDSZZJNRFJT-YGWIDMMPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H35NO7
Molecular Weight 437.50 g/mol
Exact Mass 437.24135246 g/mol
Topological Polar Surface Area (TPSA) 133.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 0.58
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1R,2S,4aR,4bS,7E,8R,8aS,9R,10aR)-2,9-dihydroxy-7-[2-(2-hydroxyethylamino)-2-oxoethylidene]-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 + 0.8841 88.41%
Caco-2 - 0.6493 64.93%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7537 75.37%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8476 84.76%
OATP1B3 inhibitior + 0.9162 91.62%
MATE1 inhibitior - 0.7900 79.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.5569 55.69%
P-glycoprotein inhibitior - 0.5899 58.99%
P-glycoprotein substrate - 0.5221 52.21%
CYP3A4 substrate + 0.6974 69.74%
CYP2C9 substrate - 0.7952 79.52%
CYP2D6 substrate - 0.8950 89.50%
CYP3A4 inhibition - 0.7659 76.59%
CYP2C9 inhibition - 0.8609 86.09%
CYP2C19 inhibition - 0.8432 84.32%
CYP2D6 inhibition - 0.8736 87.36%
CYP1A2 inhibition - 0.8631 86.31%
CYP2C8 inhibition - 0.6337 63.37%
CYP inhibitory promiscuity - 0.8882 88.82%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5852 58.52%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9699 96.99%
Skin irritation - 0.7191 71.91%
Skin corrosion - 0.9443 94.43%
Ames mutagenesis - 0.6154 61.54%
Human Ether-a-go-go-Related Gene inhibition + 0.7390 73.90%
Micronuclear + 0.6000 60.00%
Hepatotoxicity - 0.7422 74.22%
skin sensitisation - 0.8669 86.69%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8534 85.34%
Acute Oral Toxicity (c) III 0.6454 64.54%
Estrogen receptor binding + 0.7445 74.45%
Androgen receptor binding + 0.7540 75.40%
Thyroid receptor binding + 0.6784 67.84%
Glucocorticoid receptor binding + 0.8039 80.39%
Aromatase binding + 0.6718 67.18%
PPAR gamma - 0.5859 58.59%
Honey bee toxicity - 0.7400 74.00%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.6600 66.00%
Fish aquatic toxicity + 0.8831 88.31%

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 98.93% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.49% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.54% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.46% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.32% 94.45%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.60% 91.07%
CHEMBL226 P30542 Adenosine A1 receptor 87.25% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 87.07% 91.19%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.95% 94.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.72% 97.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.66% 91.24%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.11% 95.56%
CHEMBL5028 O14672 ADAM10 84.21% 97.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 83.36% 94.33%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.80% 96.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 81.90% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.60% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.50% 96.90%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 80.50% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.37% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.16% 95.83%

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 fordii

Cross-Links

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PubChem 49780238
LOTUS LTS0114853
wikiData Q105233383