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7-[(E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

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 ba97ab20-8309-4430-b3b2-cc6421bae563
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
IUPAC Name 7-[(E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILES (Canonical) CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)CCC3C(C(CCC3(C)O)OC4C(C(C(C(O4)CO)O)O)O)(C)C
SMILES (Isomeric) C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CC[C@H]3[C@@](CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)(C)O
InChI InChI=1S/C30H42O10/c1-17(12-14-37-19-8-6-18-7-10-24(32)38-20(18)15-19)5-9-22-29(2,3)23(11-13-30(22,4)36)40-28-27(35)26(34)25(33)21(16-31)39-28/h6-8,10,12,15,21-23,25-28,31,33-36H,5,9,11,13-14,16H2,1-4H3/b17-12+/t21-,22-,23-,25-,26+,27-,28+,30+/m1/s1
InChI Key KAUFDVDLVRIRJS-OTIJZXASSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H42O10
Molecular Weight 562.60 g/mol
Exact Mass 562.27779753 g/mol
Topological Polar Surface Area (TPSA) 155.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.27
H-Bond Acceptor 10
H-Bond Donor 5
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7-[(E)-5-[(1R,3R,6S)-6-hydroxy-2,2,6-trimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8159 81.59%
Caco-2 - 0.8412 84.12%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8095 80.95%
OATP2B1 inhibitior - 0.7165 71.65%
OATP1B1 inhibitior + 0.8162 81.62%
OATP1B3 inhibitior - 0.2909 29.09%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.9220 92.20%
P-glycoprotein inhibitior + 0.6952 69.52%
P-glycoprotein substrate - 0.6463 64.63%
CYP3A4 substrate + 0.6936 69.36%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8589 85.89%
CYP3A4 inhibition - 0.8601 86.01%
CYP2C9 inhibition - 0.8140 81.40%
CYP2C19 inhibition - 0.7654 76.54%
CYP2D6 inhibition - 0.9152 91.52%
CYP1A2 inhibition - 0.7222 72.22%
CYP2C8 inhibition + 0.6477 64.77%
CYP inhibitory promiscuity - 0.9339 93.39%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6498 64.98%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.9324 93.24%
Skin irritation - 0.7059 70.59%
Skin corrosion - 0.9502 95.02%
Ames mutagenesis - 0.6400 64.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7691 76.91%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.7191 71.91%
skin sensitisation - 0.8813 88.13%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6625 66.25%
Nephrotoxicity - 0.8149 81.49%
Acute Oral Toxicity (c) III 0.5612 56.12%
Estrogen receptor binding + 0.7654 76.54%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding + 0.5675 56.75%
Glucocorticoid receptor binding + 0.6670 66.70%
Aromatase binding + 0.6710 67.10%
PPAR gamma + 0.7604 76.04%
Honey bee toxicity - 0.7479 74.79%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6000 60.00%
Fish aquatic toxicity + 0.9899 98.99%

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 99.41% 91.11%
CHEMBL220 P22303 Acetylcholinesterase 98.29% 94.45%
CHEMBL2039 P27338 Monoamine oxidase B 96.90% 92.51%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.65% 97.09%
CHEMBL1951 P21397 Monoamine oxidase A 94.53% 91.49%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.38% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.32% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.98% 98.95%
CHEMBL2243 O00519 Anandamide amidohydrolase 92.55% 97.53%
CHEMBL1937 Q92769 Histone deacetylase 2 92.07% 94.75%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.36% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.17% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.38% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.30% 95.56%
CHEMBL4208 P20618 Proteasome component C5 88.19% 90.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.55% 95.89%
CHEMBL4145 Q9UKV0 Histone deacetylase 9 86.39% 85.49%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.17% 91.24%
CHEMBL3492 P49721 Proteasome Macropain subunit 84.46% 90.24%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.40% 100.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.94% 95.83%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.80% 96.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.36% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.48% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 82.31% 86.33%
CHEMBL3524 P56524 Histone deacetylase 4 82.10% 92.97%

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.
Ferula gummosa

Cross-Links

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PubChem 101608681
LOTUS LTS0089938
wikiData Q105137994