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2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid

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 767b501c-fd2f-4af5-b3d5-55ad50a9d44a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 2-[5-methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid
SMILES (Canonical) CCCC(C)C=C(C)C(C(C)C=CCCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O
SMILES (Isomeric) CCCC(C)C=C(C)C(C(C)C=CCCC(C(C)C(C(C)C(C(C)C1C(CCC(O1)C(C)C(=O)O)C)O)O)O)O
InChI InChI=1S/C33H60O7/c1-10-13-19(2)18-22(5)29(35)20(3)14-11-12-15-27(34)23(6)30(36)25(8)31(37)26(9)32-21(4)16-17-28(40-32)24(7)33(38)39/h11,14,18-21,23-32,34-37H,10,12-13,15-17H2,1-9H3,(H,38,39)
InChI Key XMCIULDTDFJACK-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C33H60O7
Molecular Weight 568.80 g/mol
Exact Mass 568.43390425 g/mol
Topological Polar Surface Area (TPSA) 127.00 Ų
XlogP 6.70
Atomic LogP (AlogP) 5.60
H-Bond Acceptor 6
H-Bond Donor 5
Rotatable Bonds 17

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-Methyl-6-(3,5,7,13-tetrahydroxy-4,6,12,14,16-pentamethylnonadeca-10,14-dien-2-yl)oxan-2-yl]propanoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8716 87.16%
Caco-2 - 0.8237 82.37%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7429 74.29%
Subcellular localzation Mitochondria 0.6224 62.24%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8454 84.54%
OATP1B3 inhibitior + 0.9434 94.34%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.6766 67.66%
P-glycoprotein inhibitior + 0.5892 58.92%
P-glycoprotein substrate - 0.5449 54.49%
CYP3A4 substrate + 0.6354 63.54%
CYP2C9 substrate - 0.6079 60.79%
CYP2D6 substrate - 0.8631 86.31%
CYP3A4 inhibition + 0.5673 56.73%
CYP2C9 inhibition - 0.8561 85.61%
CYP2C19 inhibition - 0.6556 65.56%
CYP2D6 inhibition - 0.9124 91.24%
CYP1A2 inhibition - 0.8717 87.17%
CYP2C8 inhibition + 0.4703 47.03%
CYP inhibitory promiscuity - 0.7342 73.42%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.8400 84.00%
Carcinogenicity (trinary) Non-required 0.6727 67.27%
Eye corrosion - 0.9819 98.19%
Eye irritation - 0.9395 93.95%
Skin irritation - 0.5811 58.11%
Skin corrosion - 0.8850 88.50%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4362 43.62%
Micronuclear - 0.8400 84.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.7250 72.50%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity - 0.5333 53.33%
Mitochondrial toxicity + 0.5250 52.50%
Nephrotoxicity + 0.5097 50.97%
Acute Oral Toxicity (c) III 0.5865 58.65%
Estrogen receptor binding + 0.7375 73.75%
Androgen receptor binding - 0.5614 56.14%
Thyroid receptor binding - 0.5364 53.64%
Glucocorticoid receptor binding + 0.6427 64.27%
Aromatase binding + 0.6036 60.36%
PPAR gamma + 0.5783 57.83%
Honey bee toxicity - 0.8433 84.33%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8471 84.71%

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
CHEMBL3359 P21462 Formyl peptide receptor 1 96.72% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.40% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.78% 97.25%
CHEMBL2581 P07339 Cathepsin D 95.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.08% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.94% 91.19%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.87% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.73% 85.14%
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.21% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.52% 96.47%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.44% 95.17%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 88.27% 96.95%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 88.25% 95.58%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.02% 95.89%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.78% 100.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.83% 98.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.75% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.66% 93.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.37% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.25% 86.33%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.25% 82.50%
CHEMBL5255 O00206 Toll-like receptor 4 81.49% 92.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.03% 97.14%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 125703
LOTUS LTS0229068
wikiData Q104201128