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3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trihydroxyoxan-2-yl)oxy-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 ae952eae-7839-48b6-983a-da41f89d6e14
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trihydroxyoxan-2-yl)oxy-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/C41H68O13/c1-36(2)26(53-34-31(48)28(45)22(44)18-51-34)12-14-39(6)24-9-10-25-38(5)13-11-19(37(3,4)50)20(38)15-27(41(25,8)40(24,7)16-21(43)33(36)39)54-35-32(49)30(47)29(46)23(17-42)52-35/h19-20,22-35,42,44-50H,9-18H2,1-8H3
InChI Key AOYPRLLWHVUJSR-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C41H68O13
Molecular Weight 769.00 g/mol
Exact Mass 768.46599222 g/mol
Topological Polar Surface Area (TPSA) 216.00 Ų
XlogP 2.30
Atomic LogP (AlogP) 1.66
H-Bond Acceptor 13
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(3,4,5-trihydroxyoxan-2-yl)oxy-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 - 0.8660 86.60%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7552 75.52%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8054 80.54%
OATP1B3 inhibitior + 0.8702 87.02%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.6154 61.54%
P-glycoprotein inhibitior + 0.7527 75.27%
P-glycoprotein substrate - 0.6203 62.03%
CYP3A4 substrate + 0.7300 73.00%
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 + 0.5932 59.32%
CYP inhibitory promiscuity - 0.9775 97.75%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6894 68.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.9105 91.05%
Skin irritation - 0.6714 67.14%
Skin corrosion - 0.9539 95.39%
Ames mutagenesis - 0.5670 56.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7061 70.61%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.6722 67.22%
skin sensitisation - 0.9351 93.51%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.7667 76.67%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.8464 84.64%
Acute Oral Toxicity (c) I 0.5589 55.89%
Estrogen receptor binding + 0.6428 64.28%
Androgen receptor binding + 0.7389 73.89%
Thyroid receptor binding - 0.5937 59.37%
Glucocorticoid receptor binding + 0.6122 61.22%
Aromatase binding + 0.6507 65.07%
PPAR gamma + 0.6918 69.18%
Honey bee toxicity - 0.6316 63.16%
Biodegradation - 0.7000 70.00%
Crustacea aquatic toxicity - 0.5400 54.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.64% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.54% 97.25%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 93.61% 96.77%
CHEMBL2581 P07339 Cathepsin D 93.43% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.21% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.19% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.75% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.21% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.16% 89.00%
CHEMBL226 P30542 Adenosine A1 receptor 87.30% 95.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.61% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.59% 95.89%
CHEMBL2996 Q05655 Protein kinase C delta 86.33% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.01% 92.88%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.87% 97.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.57% 100.00%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.55% 96.61%
CHEMBL1937 Q92769 Histone deacetylase 2 84.32% 94.75%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 83.95% 95.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.81% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.75% 92.62%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 80.71% 86.92%

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 162893727
LOTUS LTS0146950
wikiData Q104916072