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(2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol

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 8c75a7e1-a7f2-4adf-b198-db6436433da2
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Tetraterpenoids > Carotenoids > Xanthophylls
IUPAC Name (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES (Canonical) CC1C(C(C(C(O1)OC(C=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CC(CC2(C)C)O)C)C)C)C)C(C)(C)O)O)O)O
SMILES (Isomeric) C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@@H](/C=C/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C)/C)C(C)(C)O)O)O)O
InChI InChI=1S/C46H66O7/c1-31(17-12-13-18-32(2)20-15-23-34(4)25-27-39-36(6)29-38(47)30-45(39,8)9)19-14-21-33(3)22-16-24-35(5)26-28-40(46(10,11)51)53-44-43(50)42(49)41(48)37(7)52-44/h12-28,37-38,40-44,47-51H,29-30H2,1-11H3/b13-12+,19-14+,20-15+,22-16+,27-25+,28-26+,31-17+,32-18+,33-21+,34-23+,35-24+/t37-,38+,40-,41-,42+,43-,44-/m0/s1
InChI Key MUCOHWBULSBLLZ-WGTZRSILSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C46H66O7
Molecular Weight 731.00 g/mol
Exact Mass 730.48085444 g/mol
Topological Polar Surface Area (TPSA) 120.00 Ų
XlogP 9.60
Atomic LogP (AlogP) 8.54
H-Bond Acceptor 7
H-Bond Donor 5
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,3S,4R,5R,6S)-2-[(3S,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-4,6,8,10,12,14,16,18,20,22,24-undecaen-3-yl]oxy-6-methyloxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7260 72.60%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7000 70.00%
Subcellular localzation Mitochondria 0.6344 63.44%
OATP2B1 inhibitior + 0.8523 85.23%
OATP1B1 inhibitior + 0.8271 82.71%
OATP1B3 inhibitior + 0.9401 94.01%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.9947 99.47%
P-glycoprotein inhibitior + 0.7584 75.84%
P-glycoprotein substrate - 0.5248 52.48%
CYP3A4 substrate + 0.6914 69.14%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8477 84.77%
CYP3A4 inhibition - 0.9048 90.48%
CYP2C9 inhibition - 0.8472 84.72%
CYP2C19 inhibition - 0.7733 77.33%
CYP2D6 inhibition - 0.9436 94.36%
CYP1A2 inhibition - 0.9060 90.60%
CYP2C8 inhibition + 0.5945 59.45%
CYP inhibitory promiscuity - 0.8906 89.06%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9500 95.00%
Carcinogenicity (trinary) Non-required 0.5869 58.69%
Eye corrosion - 0.9883 98.83%
Eye irritation - 0.9062 90.62%
Skin irritation - 0.7166 71.66%
Skin corrosion - 0.9400 94.00%
Ames mutagenesis - 0.5554 55.54%
Human Ether-a-go-go-Related Gene inhibition + 0.8623 86.23%
Micronuclear - 0.6600 66.00%
Hepatotoxicity - 0.5912 59.12%
skin sensitisation - 0.6586 65.86%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.5000 50.00%
Nephrotoxicity + 0.6026 60.26%
Acute Oral Toxicity (c) III 0.5930 59.30%
Estrogen receptor binding + 0.8101 81.01%
Androgen receptor binding + 0.6015 60.15%
Thyroid receptor binding + 0.6757 67.57%
Glucocorticoid receptor binding + 0.7425 74.25%
Aromatase binding - 0.5000 50.00%
PPAR gamma + 0.7460 74.60%
Honey bee toxicity - 0.6666 66.66%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.8716 87.16%

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 97.88% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.21% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.98% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.80% 89.00%
CHEMBL2581 P07339 Cathepsin D 89.97% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 89.70% 94.73%
CHEMBL1951 P21397 Monoamine oxidase A 88.63% 91.49%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.24% 93.56%
CHEMBL2179 P04062 Beta-glucocerebrosidase 87.34% 85.31%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.33% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.45% 92.94%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.65% 91.67%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.30% 97.36%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.59% 95.56%
CHEMBL1870 P28702 Retinoid X receptor beta 84.41% 95.00%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 84.37% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.98% 97.14%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.73% 97.47%
CHEMBL2004 P48443 Retinoid X receptor gamma 82.98% 100.00%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 82.53% 97.31%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.19% 96.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.97% 91.71%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.71% 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.
Garcinia mangostana
Garcinia merguensis
Morus insignis

Cross-Links

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PubChem 162905296
LOTUS LTS0231241
wikiData Q105370566