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methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(Z)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate

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 3bd3cd80-6132-4c6b-8a0c-7b22783b0d7a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids
IUPAC Name methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(Z)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate
SMILES (Canonical) CC(=CC(=O)CC(C)(C)O)C1CCC2(C1CC3C4C2(CCC(C4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C
SMILES (Isomeric) C/C(=C/C(=O)CC(C)(C)O)/[C@H]1CC[C@@]2([C@@H]1C[C@@H]3[C@H]4[C@]2(CC[C@H]([C@@]4(CC(=O)O3)C)C(C)(C)C(=O)OC)C)C
InChI InChI=1S/C31H48O6/c1-18(14-19(32)16-27(2,3)35)20-10-12-30(7)21(20)15-22-25-29(6,17-24(33)37-22)23(11-13-31(25,30)8)28(4,5)26(34)36-9/h14,20-23,25,35H,10-13,15-17H2,1-9H3/b18-14-/t20-,21-,22-,23+,25-,29+,30-,31-/m1/s1
InChI Key ZLNJICWQVARQEL-MVCVEFPPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C31H48O6
Molecular Weight 516.70 g/mol
Exact Mass 516.34508925 g/mol
Topological Polar Surface Area (TPSA) 89.90 Ų
XlogP 5.90
Atomic LogP (AlogP) 5.65
H-Bond Acceptor 6
H-Bond Donor 1
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 2-[(1R,5S,6R,9R,10R,13S,14R,16R)-13-[(Z)-6-hydroxy-6-methyl-4-oxohept-2-en-2-yl]-5,9,10-trimethyl-3-oxo-2-oxatetracyclo[7.6.1.05,16.010,14]hexadecan-6-yl]-2-methylpropanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9832 98.32%
Caco-2 - 0.6587 65.87%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.7440 74.40%
OATP2B1 inhibitior - 0.8621 86.21%
OATP1B1 inhibitior + 0.7954 79.54%
OATP1B3 inhibitior + 0.9083 90.83%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9411 94.11%
P-glycoprotein inhibitior + 0.7608 76.08%
P-glycoprotein substrate - 0.5134 51.34%
CYP3A4 substrate + 0.7189 71.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.9169 91.69%
CYP3A4 inhibition - 0.6516 65.16%
CYP2C9 inhibition - 0.8782 87.82%
CYP2C19 inhibition - 0.9356 93.56%
CYP2D6 inhibition - 0.9587 95.87%
CYP1A2 inhibition - 0.8756 87.56%
CYP2C8 inhibition + 0.6178 61.78%
CYP inhibitory promiscuity - 0.9306 93.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7053 70.53%
Eye corrosion - 0.9924 99.24%
Eye irritation - 0.9271 92.71%
Skin irritation + 0.5000 50.00%
Skin corrosion - 0.9385 93.85%
Ames mutagenesis - 0.5900 59.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4012 40.12%
Micronuclear - 0.7100 71.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.7981 79.81%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5627 56.27%
Acute Oral Toxicity (c) I 0.6009 60.09%
Estrogen receptor binding + 0.6983 69.83%
Androgen receptor binding + 0.7407 74.07%
Thyroid receptor binding + 0.6741 67.41%
Glucocorticoid receptor binding + 0.8279 82.79%
Aromatase binding + 0.7895 78.95%
PPAR gamma + 0.6033 60.33%
Honey bee toxicity - 0.6397 63.97%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9756 97.56%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.44% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.46% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.24% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.12% 85.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 89.02% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.94% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.57% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.48% 97.09%
CHEMBL5028 O14672 ADAM10 86.96% 97.50%
CHEMBL2996 Q05655 Protein kinase C delta 86.67% 97.79%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 86.56% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 86.10% 89.34%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.17% 96.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.21% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 83.00% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.79% 100.00%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.44% 92.88%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.25% 99.23%
CHEMBL2413 P32246 C-C chemokine receptor type 1 81.13% 89.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.66% 92.62%
CHEMBL340 P08684 Cytochrome P450 3A4 80.32% 91.19%

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.
Viburnum dilatatum

Cross-Links

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PubChem 10553914
LOTUS LTS0041005
wikiData Q105378994