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Methyl 9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-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 d71a7a17-45a0-4c56-9f8e-cadf47af2ca1
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
IUPAC Name methyl 9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-2-oxoethylidene]-10-oxo-2,3,4,4b,5,6,8,8a,9,10a-decahydrophenanthrene-1-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
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/h13,15,17-18,20-23,25-27,32,34-36,38H,6-12,14H2,1-5H3
InChI Key JQPWJQGQJAKMLQ-UHFFFAOYSA-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 9-hydroxy-1,4a,8-trimethyl-7-[2-[methyl-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-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 - 0.6146 61.46%
Caco-2 - 0.8369 83.69%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.6242 62.42%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.7975 79.75%
OATP1B3 inhibitior + 0.9179 91.79%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.7034 70.34%
P-glycoprotein inhibitior + 0.7075 70.75%
P-glycoprotein substrate - 0.5448 54.48%
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 + 0.4863 48.63%
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 - 0.9329 93.29%
Skin irritation - 0.7413 74.13%
Skin corrosion - 0.9303 93.03%
Ames mutagenesis - 0.5854 58.54%
Human Ether-a-go-go-Related Gene inhibition + 0.6712 67.12%
Micronuclear + 0.6400 64.00%
Hepatotoxicity - 0.7918 79.18%
skin sensitisation - 0.8643 86.43%
Respiratory toxicity + 0.8333 83.33%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.9000 90.00%
Nephrotoxicity - 0.9095 90.95%
Acute Oral Toxicity (c) III 0.6526 65.26%
Estrogen receptor binding + 0.7513 75.13%
Androgen receptor binding + 0.7396 73.96%
Thyroid receptor binding - 0.5369 53.69%
Glucocorticoid receptor binding + 0.7106 71.06%
Aromatase binding + 0.6331 63.31%
PPAR gamma - 0.5070 50.70%
Honey bee toxicity - 0.7027 70.27%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6700 67.00%
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
CHEMBL4040 P28482 MAP kinase ERK2 99.34% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.83% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 96.56% 96.21%
CHEMBL2581 P07339 Cathepsin D 93.72% 98.95%
CHEMBL237 P41145 Kappa opioid receptor 91.95% 98.10%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.10% 90.08%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.01% 97.25%
CHEMBL5255 O00206 Toll-like receptor 4 87.74% 92.50%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.01% 94.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.12% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.09% 97.09%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 85.76% 98.75%
CHEMBL4072 P07858 Cathepsin B 85.62% 93.67%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.30% 100.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.97% 95.50%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.52% 97.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.27% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.36% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.95% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 82.54% 91.19%
CHEMBL1075317 P61964 WD repeat-containing protein 5 82.53% 96.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 82.06% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.01% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.77% 89.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.71% 97.47%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.50% 95.83%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.15% 91.07%
CHEMBL3060 Q9Y345 Glycine transporter 2 81.00% 99.17%

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 163018987
LOTUS LTS0183662
wikiData Q105133589