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16-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-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 da2bed38-822c-4667-b026-e93f9833ca7f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 16-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H64O14/c1-19-27(44)29(46)30(47)32(51-19)53-31-28(45)22(42)18-50-33(31)52-25-12-14-37(6)21-17-24(43)41-34(48)55-39(8,26-11-13-35(2,3)54-26)40(41,49)16-15-38(41,7)20(21)9-10-23(37)36(25,4)5/h17,19-20,22-33,42-47,49H,9-16,18H2,1-8H3
InChI Key BFKYDOKHTDKQNR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H64O14
Molecular Weight 780.90 g/mol
Exact Mass 780.42960671 g/mol
Topological Polar Surface Area (TPSA) 214.00 Ų
XlogP 0.80
Atomic LogP (AlogP) 1.61
H-Bond Acceptor 14
H-Bond Donor 7
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 16-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-6-(5,5-dimethyloxolan-2-yl)-5,10-dihydroxy-2,6,13,17,17-pentamethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-11-en-8-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9509 95.09%
Caco-2 - 0.8806 88.06%
Blood Brain Barrier - 0.9250 92.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8804 88.04%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8374 83.74%
OATP1B3 inhibitior + 0.9166 91.66%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9250 92.50%
BSEP inhibitior + 0.6696 66.96%
P-glycoprotein inhibitior + 0.7664 76.64%
P-glycoprotein substrate + 0.6182 61.82%
CYP3A4 substrate + 0.7404 74.04%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8690 86.90%
CYP3A4 inhibition - 0.8903 89.03%
CYP2C9 inhibition - 0.8581 85.81%
CYP2C19 inhibition - 0.9276 92.76%
CYP2D6 inhibition - 0.9246 92.46%
CYP1A2 inhibition - 0.9181 91.81%
CYP2C8 inhibition + 0.6566 65.66%
CYP inhibitory promiscuity - 0.9147 91.47%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5161 51.61%
Eye corrosion - 0.9887 98.87%
Eye irritation - 0.9131 91.31%
Skin irritation - 0.5121 51.21%
Skin corrosion - 0.9351 93.51%
Ames mutagenesis - 0.5770 57.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7050 70.50%
Micronuclear - 0.8100 81.00%
Hepatotoxicity - 0.6052 60.52%
skin sensitisation - 0.8853 88.53%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.9222 92.22%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8697 86.97%
Acute Oral Toxicity (c) I 0.6442 64.42%
Estrogen receptor binding + 0.7713 77.13%
Androgen receptor binding + 0.7625 76.25%
Thyroid receptor binding - 0.5531 55.31%
Glucocorticoid receptor binding + 0.7345 73.45%
Aromatase binding + 0.6912 69.12%
PPAR gamma + 0.7748 77.48%
Honey bee toxicity - 0.6478 64.78%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity + 0.5750 57.50%
Fish aquatic toxicity + 0.9837 98.37%

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
CHEMBL2581 P07339 Cathepsin D 97.02% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.17% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.42% 91.11%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.01% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.78% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.73% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.84% 89.00%
CHEMBL240 Q12809 HERG 90.47% 89.76%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.29% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.24% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.05% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.49% 92.94%
CHEMBL253 P34972 Cannabinoid CB2 receptor 87.62% 97.25%
CHEMBL4208 P20618 Proteasome component C5 86.00% 90.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.04% 97.14%
CHEMBL1951 P21397 Monoamine oxidase A 84.03% 91.49%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.43% 97.33%
CHEMBL325 Q13547 Histone deacetylase 1 81.08% 95.92%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 81.06% 82.69%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.82% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 80.71% 95.93%

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 162962975
LOTUS LTS0187239
wikiData Q104934350