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9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-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 ceb7525b-6c13-40a7-9332-a6477b56d654
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one
SMILES (Canonical) CC1(C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C(=O)O1)C
SMILES (Isomeric) CC1(C2CCC3(C2CCC4(C3CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)C(=O)O1)C
InChI InChI=1S/C42H68O14/c1-37(2)20-10-16-42(36(51)56-37)21(20)9-14-41(6)26(42)8-7-25-38(3)13-12-27(39(4,19-45)24(38)11-15-40(25,41)5)54-35-33(31(49)29(47)23(18-44)53-35)55-34-32(50)30(48)28(46)22(17-43)52-34/h20-35,43-50H,7-19H2,1-6H3
InChI Key AOVJAXWPOIOKBA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H68O14
Molecular Weight 797.00 g/mol
Exact Mass 796.46090684 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 3.30
Atomic LogP (AlogP) 1.39
H-Bond Acceptor 14
H-Bond Donor 8
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-(hydroxymethyl)-6,10,14,15,20,20-hexamethyl-21-oxahexacyclo[17.3.2.01,18.02,15.05,14.06,11]tetracosan-22-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4915 49.15%
Caco-2 - 0.8819 88.19%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7657 76.57%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8703 87.03%
OATP1B3 inhibitior + 0.8869 88.69%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.6775 67.75%
P-glycoprotein inhibitior + 0.7434 74.34%
P-glycoprotein substrate - 0.7653 76.53%
CYP3A4 substrate + 0.7342 73.42%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8556 85.56%
CYP3A4 inhibition - 0.9668 96.68%
CYP2C9 inhibition - 0.8464 84.64%
CYP2C19 inhibition - 0.8532 85.32%
CYP2D6 inhibition - 0.9589 95.89%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.5635 56.35%
CYP inhibitory promiscuity - 0.9641 96.41%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.7023 70.23%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9128 91.28%
Skin irritation - 0.7305 73.05%
Skin corrosion - 0.9524 95.24%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7270 72.70%
Micronuclear - 0.9100 91.00%
Hepatotoxicity - 0.6874 68.74%
skin sensitisation - 0.9316 93.16%
Respiratory toxicity + 0.6444 64.44%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.5695 56.95%
Acute Oral Toxicity (c) I 0.4153 41.53%
Estrogen receptor binding + 0.7327 73.27%
Androgen receptor binding + 0.7734 77.34%
Thyroid receptor binding - 0.6180 61.80%
Glucocorticoid receptor binding + 0.5750 57.50%
Aromatase binding + 0.6894 68.94%
PPAR gamma + 0.6802 68.02%
Honey bee toxicity - 0.6958 69.58%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.8975 89.75%

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
CHEMBL218 P21554 Cannabinoid CB1 receptor 90.71% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.23% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.44% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.24% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.80% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.41% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.96% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 87.81% 94.75%
CHEMBL3714130 P46095 G-protein coupled receptor 6 86.45% 97.36%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.58% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.04% 94.45%
CHEMBL2581 P07339 Cathepsin D 84.47% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.72% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.13% 86.33%
CHEMBL5255 O00206 Toll-like receptor 4 82.92% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.90% 92.62%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.57% 89.00%
CHEMBL1871 P10275 Androgen Receptor 81.64% 96.43%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.83% 95.71%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.62% 97.50%

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.
Deparia lancea

Cross-Links

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PubChem 85229397
LOTUS LTS0182599
wikiData Q104915971