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10-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-18-hydroxy-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 54a931b8-8d8f-40b5-b846-327f1f80cc72
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[[3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-18-hydroxy-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(C2(CCC4(C3CCC5C4(CCC6C5(CCCC6(C)COC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C)O)C(=O)O1)C
SMILES (Isomeric) CC1(C2CCC3(C2(CCC4(C3CCC5C4(CCC6C5(CCCC6(C)COC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(O9)CO)O)O)C)C)C)O)C(=O)O1)C
InChI InChI=1S/C47H76O18/c1-41(2)25-11-15-46(40(57)65-41)28-9-8-27-43(4)13-7-12-42(3,26(43)10-14-44(27,5)45(28,6)16-17-47(25,46)58)21-60-39-36(64-38-34(55)30(51)23(19-49)62-38)33(54)31(52)24(63-39)20-59-37-35(56)32(53)29(50)22(18-48)61-37/h22-39,48-56,58H,7-21H2,1-6H3
InChI Key KPJWZUAARPJYSB-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C47H76O18
Molecular Weight 929.10 g/mol
Exact Mass 928.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 1.60
Atomic LogP (AlogP) -0.01
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 10-[[3-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]-18-hydroxy-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 + 0.6397 63.97%
Caco-2 - 0.8861 88.61%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7227 72.27%
OATP2B1 inhibitior - 0.8767 87.67%
OATP1B1 inhibitior + 0.8591 85.91%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior + 0.7092 70.92%
P-glycoprotein inhibitior + 0.7472 74.72%
P-glycoprotein substrate - 0.6326 63.26%
CYP3A4 substrate + 0.7123 71.23%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.9228 92.28%
CYP2C9 inhibition - 0.8526 85.26%
CYP2C19 inhibition - 0.8627 86.27%
CYP2D6 inhibition - 0.9523 95.23%
CYP1A2 inhibition - 0.9157 91.57%
CYP2C8 inhibition + 0.5864 58.64%
CYP inhibitory promiscuity - 0.9693 96.93%
UGT catelyzed + 1.0000 100.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6545 65.45%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9066 90.66%
Skin irritation - 0.6766 67.66%
Skin corrosion - 0.9455 94.55%
Ames mutagenesis - 0.7700 77.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7199 71.99%
Micronuclear - 0.9000 90.00%
Hepatotoxicity - 0.7558 75.58%
skin sensitisation - 0.9229 92.29%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.6860 68.60%
Acute Oral Toxicity (c) I 0.6300 63.00%
Estrogen receptor binding + 0.7810 78.10%
Androgen receptor binding + 0.7617 76.17%
Thyroid receptor binding - 0.5729 57.29%
Glucocorticoid receptor binding + 0.6508 65.08%
Aromatase binding + 0.6274 62.74%
PPAR gamma + 0.7405 74.05%
Honey bee toxicity - 0.7383 73.83%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6150 61.50%
Fish aquatic toxicity + 0.8764 87.64%

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 98.30% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 96.85% 94.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.49% 97.25%
CHEMBL218 P21554 Cannabinoid CB1 receptor 95.26% 96.61%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.76% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.77% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.35% 90.08%
CHEMBL226 P30542 Adenosine A1 receptor 91.22% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.94% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 90.75% 92.50%
CHEMBL2581 P07339 Cathepsin D 90.50% 98.95%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 89.50% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.11% 89.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.86% 95.56%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 83.85% 95.83%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.69% 93.04%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.43% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.32% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.94% 92.62%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.16% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.10% 97.14%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.61% 100.00%
CHEMBL5555 O00767 Acyl-CoA desaturase 80.11% 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 14727350
LOTUS LTS0170194
wikiData Q105144246