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9-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-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 017ee9a6-f4ed-43b8-b61b-5484d1217556
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 9-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H68O12/c1-36(2)27(52-35-31(48)29(46)32(24(18-42)51-35)53-34-30(47)28(45)23(44)19-50-34)13-15-39(6)26-10-9-25-38(5)14-11-20(37(3,4)49)21(38)12-16-40(25,7)41(26,8)17-22(43)33(36)39/h20-21,23-35,42,44-49H,9-19H2,1-8H3
InChI Key CFKYRVIEOOXQTD-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O12
Molecular Weight 753.00 g/mol
Exact Mass 752.47107760 g/mol
Topological Polar Surface Area (TPSA) 196.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.69
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 9-[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-2,3,3a,4,5,6,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5878 58.78%
Caco-2 - 0.8807 88.07%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8205 82.05%
OATP1B3 inhibitior + 0.8702 87.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4703 47.03%
P-glycoprotein inhibitior + 0.7483 74.83%
P-glycoprotein substrate - 0.6453 64.53%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.9394 93.94%
CYP2C9 inhibition - 0.8941 89.41%
CYP2C19 inhibition - 0.9060 90.60%
CYP2D6 inhibition - 0.9604 96.04%
CYP1A2 inhibition - 0.9213 92.13%
CYP2C8 inhibition + 0.5598 55.98%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9148 91.48%
Skin irritation - 0.6714 67.14%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.5970 59.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6634 66.34%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6097 60.97%
skin sensitisation - 0.9351 93.51%
Respiratory toxicity + 0.7556 75.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8825 88.25%
Acute Oral Toxicity (c) I 0.5589 55.89%
Estrogen receptor binding + 0.7289 72.89%
Androgen receptor binding + 0.7531 75.31%
Thyroid receptor binding - 0.6321 63.21%
Glucocorticoid receptor binding + 0.6162 61.62%
Aromatase binding + 0.6872 68.72%
PPAR gamma + 0.7261 72.61%
Honey bee toxicity - 0.6059 60.59%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.8367 83.67%

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 98.44% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.98% 91.11%
CHEMBL2581 P07339 Cathepsin D 94.17% 98.95%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.47% 96.77%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.35% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.06% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.37% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.70% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.53% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 87.32% 96.61%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.01% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.49% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.42% 100.00%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.30% 95.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.12% 89.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.03% 92.62%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.89% 94.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.03% 92.88%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.93% 97.29%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.89% 100.00%
CHEMBL3922 P50579 Methionine aminopeptidase 2 81.78% 97.28%
CHEMBL1871 P10275 Androgen Receptor 81.22% 96.43%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.12% 86.92%
CHEMBL1937 Q92769 Histone deacetylase 2 81.12% 94.75%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.57% 97.33%

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.
Glinus lotoides

Cross-Links

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PubChem 163035389
LOTUS LTS0260513
wikiData Q104956702