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[(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate

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 21fb84b2-702e-4238-8071-5fced1c9278f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
IUPAC Name [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate
SMILES (Canonical) CCC(C)C(=O)OC1C(C(C(OC1OC(C)(CCC=C(C)C)C2CCC(=CC2)C)C)O)OC(=O)C
SMILES (Isomeric) CC[C@@H](C)C(=O)O[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@](C)(CCC=C(C)C)[C@H]2CCC(=CC2)C)C)O)OC(=O)C
InChI InChI=1S/C28H46O7/c1-9-19(5)26(31)34-25-24(33-21(7)29)23(30)20(6)32-27(25)35-28(8,16-10-11-17(2)3)22-14-12-18(4)13-15-22/h11-12,19-20,22-25,27,30H,9-10,13-16H2,1-8H3/t19-,20-,22-,23+,24+,25-,27+,28-/m1/s1
InChI Key YHFXKXXRWVLNRZ-HUEFRVMCSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H46O7
Molecular Weight 494.70 g/mol
Exact Mass 494.32435380 g/mol
Topological Polar Surface Area (TPSA) 91.30 Ų
XlogP 5.20
Atomic LogP (AlogP) 5.25
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2S,3R,4S,5S,6R)-4-acetyloxy-5-hydroxy-6-methyl-2-[(2R)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxan-3-yl] (2R)-2-methylbutanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9703 97.03%
Caco-2 - 0.6337 63.37%
Blood Brain Barrier + 0.6750 67.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.7807 78.07%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8471 84.71%
OATP1B3 inhibitior + 0.8595 85.95%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior + 0.7166 71.66%
P-glycoprotein inhibitior + 0.7368 73.68%
P-glycoprotein substrate - 0.5991 59.91%
CYP3A4 substrate + 0.6458 64.58%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8930 89.30%
CYP3A4 inhibition - 0.6792 67.92%
CYP2C9 inhibition - 0.8794 87.94%
CYP2C19 inhibition - 0.7538 75.38%
CYP2D6 inhibition - 0.9357 93.57%
CYP1A2 inhibition - 0.9054 90.54%
CYP2C8 inhibition + 0.5368 53.68%
CYP inhibitory promiscuity - 0.8856 88.56%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.6904 69.04%
Eye corrosion - 0.9903 99.03%
Eye irritation - 0.9174 91.74%
Skin irritation - 0.5727 57.27%
Skin corrosion - 0.9576 95.76%
Ames mutagenesis - 0.7100 71.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5104 51.04%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5039 50.39%
skin sensitisation - 0.7542 75.42%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.8103 81.03%
Acute Oral Toxicity (c) III 0.6283 62.83%
Estrogen receptor binding + 0.7278 72.78%
Androgen receptor binding - 0.5131 51.31%
Thyroid receptor binding + 0.5618 56.18%
Glucocorticoid receptor binding + 0.7107 71.07%
Aromatase binding + 0.6339 63.39%
PPAR gamma + 0.6196 61.96%
Honey bee toxicity - 0.7821 78.21%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5700 57.00%
Fish aquatic toxicity + 0.9905 99.05%

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 98.11% 97.25%
CHEMBL2581 P07339 Cathepsin D 97.60% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.33% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.50% 94.73%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 94.22% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.48% 89.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.94% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.64% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.63% 95.56%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.52% 97.36%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.26% 96.47%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.46% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.58% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.19% 95.89%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.96% 97.21%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.84% 89.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.66% 96.00%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.84% 98.75%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.36% 100.00%
CHEMBL5028 O14672 ADAM10 81.26% 97.50%
CHEMBL5255 O00206 Toll-like receptor 4 80.66% 92.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.27% 100.00%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 80.06% 97.47%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 80.06% 94.33%

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.
Osteospermum microcarpum

Cross-Links

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PubChem 162943963
LOTUS LTS0016812
wikiData Q105348382