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methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-10-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-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 4647671a-768a-43f8-a0c6-c36f1aee04f6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-10-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical) CC1C2C(CCC1=CC(=O)N(C)CCOC3C(C(C(C(O3)CO)O)O)O)C4(CCCC(C4C(C2=O)O)(C)C(=O)OC)C
SMILES (Isomeric) C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)N(C)CCO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)[C@]4(CCC[C@]([C@@H]4[C@H](C2=O)O)(C)C(=O)OC)C
InChI InChI=1S/C30H47NO11/c1-15-16(13-19(33)31(4)11-12-41-27-25(38)23(36)21(34)18(14-32)42-27)7-8-17-20(15)22(35)24(37)26-29(17,2)9-6-10-30(26,3)28(39)40-5/h13,15,17-18,20-21,23-27,32,34,36-38H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18+,20-,21-,23-,24-,25+,26+,27+,29+,30-/m0/s1
InChI Key GXTGEIIRPCIEGD-PBDYHIGVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H47NO11
Molecular Weight 597.70 g/mol
Exact Mass 597.31491132 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 0.20
Atomic LogP (AlogP) -0.22
H-Bond Acceptor 11
H-Bond Donor 5
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-10-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-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 - 0.6146 61.46%
Caco-2 - 0.8432 84.32%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6242 62.42%
OATP2B1 inhibitior - 0.8586 85.86%
OATP1B1 inhibitior + 0.8197 81.97%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7885 78.85%
P-glycoprotein inhibitior + 0.6951 69.51%
P-glycoprotein substrate - 0.5651 56.51%
CYP3A4 substrate + 0.7348 73.48%
CYP2C9 substrate - 0.7964 79.64%
CYP2D6 substrate - 0.8887 88.87%
CYP3A4 inhibition - 0.8754 87.54%
CYP2C9 inhibition - 0.8488 84.88%
CYP2C19 inhibition - 0.8804 88.04%
CYP2D6 inhibition - 0.9160 91.60%
CYP1A2 inhibition - 0.8895 88.95%
CYP2C8 inhibition - 0.5748 57.48%
CYP inhibitory promiscuity - 0.9376 93.76%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.4796 47.96%
Eye corrosion - 0.9864 98.64%
Eye irritation - 0.9309 93.09%
Skin irritation - 0.7413 74.13%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.6254 62.54%
Human Ether-a-go-go-Related Gene inhibition - 0.3599 35.99%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.7040 70.40%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.8917 89.17%
Acute Oral Toxicity (c) III 0.6526 65.26%
Estrogen receptor binding + 0.7464 74.64%
Androgen receptor binding + 0.7404 74.04%
Thyroid receptor binding - 0.5664 56.64%
Glucocorticoid receptor binding + 0.6902 69.02%
Aromatase binding + 0.6075 60.75%
PPAR gamma - 0.5051 50.51%
Honey bee toxicity - 0.6853 68.53%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.7103 71.03%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.07% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.49% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 94.93% 96.21%
CHEMBL4072 P07858 Cathepsin B 93.91% 93.67%
CHEMBL2581 P07339 Cathepsin D 92.62% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 89.42% 83.82%
CHEMBL237 P41145 Kappa opioid receptor 88.28% 98.10%
CHEMBL5255 O00206 Toll-like receptor 4 87.16% 92.50%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.55% 90.08%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.29% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 86.11% 94.33%
CHEMBL226 P30542 Adenosine A1 receptor 85.82% 95.93%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.81% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.65% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.74% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.60% 99.17%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.10% 97.25%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 83.85% 97.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.48% 95.50%
CHEMBL340 P08684 Cytochrome P450 3A4 82.95% 91.19%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.76% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.88% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.23% 95.83%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.98% 89.00%
CHEMBL5028 O14672 ADAM10 80.17% 97.50%

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 102321188
LOTUS LTS0046968
wikiData Q105023378