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2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol

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 7621babb-be60-4348-b7b8-c4f62dab6eb5
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name 2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H60O3/c1-27(2)11-10-12-28(3)31-19-21-39(8)35-18-17-34-37(5,6)36(20-22-40(34)26-41(35,40)24-23-38(31,39)7)44-29(4)13-14-30-15-16-32(42)33(25-30)43-9/h11,13-16,25,28,31,34-36,42H,4,10,12,17-24,26H2,1-3,5-9H3/b14-13+/t28-,31-,34+,35+,36+,38-,39+,40?,41?/m1/s1
InChI Key NVJPRQASQAPOJJ-WSAVZUCRSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C41H60O3
Molecular Weight 600.90 g/mol
Exact Mass 600.45424577 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 13.00
Atomic LogP (AlogP) 11.13
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-methoxy-4-[(1E)-3-[[(6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]buta-1,3-dienyl]phenol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9969 99.69%
Caco-2 - 0.7795 77.95%
Blood Brain Barrier + 0.7750 77.50%
Human oral bioavailability - 0.5000 50.00%
Subcellular localzation Mitochondria 0.7109 71.09%
OATP2B1 inhibitior - 0.7132 71.32%
OATP1B1 inhibitior + 0.7878 78.78%
OATP1B3 inhibitior + 0.8802 88.02%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9816 98.16%
P-glycoprotein inhibitior + 0.7640 76.40%
P-glycoprotein substrate + 0.6008 60.08%
CYP3A4 substrate + 0.6817 68.17%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.6902 69.02%
CYP3A4 inhibition - 0.5736 57.36%
CYP2C9 inhibition - 0.5407 54.07%
CYP2C19 inhibition + 0.6089 60.89%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.5505 55.05%
CYP2C8 inhibition + 0.7495 74.95%
CYP inhibitory promiscuity - 0.5474 54.74%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.8520 85.20%
Carcinogenicity (trinary) Non-required 0.6529 65.29%
Eye corrosion - 0.9904 99.04%
Eye irritation - 0.9218 92.18%
Skin irritation - 0.7038 70.38%
Skin corrosion - 0.9512 95.12%
Ames mutagenesis - 0.8854 88.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8160 81.60%
Micronuclear - 0.8200 82.00%
Hepatotoxicity - 0.6300 63.00%
skin sensitisation - 0.7370 73.70%
Respiratory toxicity + 0.5889 58.89%
Reproductive toxicity + 0.8000 80.00%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.9012 90.12%
Acute Oral Toxicity (c) III 0.4964 49.64%
Estrogen receptor binding + 0.7630 76.30%
Androgen receptor binding + 0.8644 86.44%
Thyroid receptor binding + 0.5814 58.14%
Glucocorticoid receptor binding + 0.8367 83.67%
Aromatase binding + 0.7270 72.70%
PPAR gamma + 0.6668 66.68%
Honey bee toxicity - 0.7194 71.94%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5200 52.00%
Fish aquatic toxicity + 1.0000 100.00%

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 99.87% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.20% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.45% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 94.27% 91.49%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.00% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.93% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.48% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.95% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 89.83% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.64% 97.09%
CHEMBL3492 P49721 Proteasome Macropain subunit 88.64% 90.24%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 88.62% 96.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 87.88% 89.62%
CHEMBL5203 P33316 dUTP pyrophosphatase 87.69% 99.18%
CHEMBL1937 Q92769 Histone deacetylase 2 86.86% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.81% 100.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.77% 95.50%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.67% 93.99%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 84.64% 94.78%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.81% 91.03%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.47% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.63% 89.00%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.61% 89.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.19% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.63% 92.88%
CHEMBL4208 P20618 Proteasome component C5 81.22% 90.00%
CHEMBL3194 P02766 Transthyretin 80.62% 90.71%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.45% 90.71%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.02% 100.00%

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.
Oryza sativa

Cross-Links

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PubChem 6476059
LOTUS LTS0161434
wikiData Q105186266