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[(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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 281edbfd-893e-4aa9-b052-57c5529bd18b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H60O4/c1-26(2)10-9-11-27(3)29-18-20-38(7)33-16-15-32-36(4,5)34(19-21-39(32)25-40(33,39)23-22-37(29,38)6)44-35(42)17-13-28-12-14-30(41)31(24-28)43-8/h12-14,17,24,26-27,29,32-34,41H,9-11,15-16,18-23,25H2,1-8H3/b17-13-/t27-,29-,32+,33+,34+,37-,38+,39-,40+/m1/s1
InChI Key MFIVAYYVKCBONU-RQWCDNQGSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H60O4
Molecular Weight 604.90 g/mol
Exact Mass 604.44916039 g/mol
Topological Polar Surface Area (TPSA) 55.80 Ų
XlogP 12.50
Atomic LogP (AlogP) 10.23
H-Bond Acceptor 4
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 [(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylheptan-2-yl]-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9946 99.46%
Caco-2 - 0.7870 78.70%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.7676 76.76%
OATP2B1 inhibitior - 0.5674 56.74%
OATP1B1 inhibitior + 0.8653 86.53%
OATP1B3 inhibitior + 0.8095 80.95%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9766 97.66%
P-glycoprotein inhibitior + 0.7732 77.32%
P-glycoprotein substrate + 0.6368 63.68%
CYP3A4 substrate + 0.6969 69.69%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8476 84.76%
CYP3A4 inhibition - 0.6529 65.29%
CYP2C9 inhibition - 0.6570 65.70%
CYP2C19 inhibition - 0.6358 63.58%
CYP2D6 inhibition - 0.9244 92.44%
CYP1A2 inhibition - 0.7068 70.68%
CYP2C8 inhibition + 0.7863 78.63%
CYP inhibitory promiscuity - 0.8348 83.48%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9020 90.20%
Carcinogenicity (trinary) Non-required 0.6459 64.59%
Eye corrosion - 0.9935 99.35%
Eye irritation - 0.9238 92.38%
Skin irritation - 0.6800 68.00%
Skin corrosion - 0.9665 96.65%
Ames mutagenesis - 0.9000 90.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7255 72.55%
Micronuclear - 0.7800 78.00%
Hepatotoxicity - 0.7209 72.09%
skin sensitisation - 0.8537 85.37%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.6750 67.50%
Nephrotoxicity - 0.9533 95.33%
Acute Oral Toxicity (c) IV 0.4810 48.10%
Estrogen receptor binding + 0.7609 76.09%
Androgen receptor binding + 0.8603 86.03%
Thyroid receptor binding + 0.5304 53.04%
Glucocorticoid receptor binding + 0.8260 82.60%
Aromatase binding + 0.7085 70.85%
PPAR gamma + 0.6547 65.47%
Honey bee toxicity - 0.8022 80.22%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5145 51.45%
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 99.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.46% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.87% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.13% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.67% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 92.98% 90.24%
CHEMBL2179 P04062 Beta-glucocerebrosidase 92.54% 85.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 90.52% 96.00%
CHEMBL2581 P07339 Cathepsin D 89.81% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.79% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.69% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 88.13% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.96% 99.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.17% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 86.40% 92.62%
CHEMBL4208 P20618 Proteasome component C5 85.54% 90.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.45% 95.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.17% 100.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.57% 96.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.82% 97.14%
CHEMBL2535 P11166 Glucose transporter 83.11% 98.75%
CHEMBL3194 P02766 Transthyretin 82.68% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.64% 89.62%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.50% 92.94%
CHEMBL340 P08684 Cytochrome P450 3A4 82.01% 91.19%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.78% 95.89%

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 100962021
LOTUS LTS0205415
wikiData Q105162720