PlantaeDB Logo
Login Sign-up

2-Hydroxy-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-9-carbaldehyde

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

Top
Internal ID b3c05ac8-c853-431b-8650-133b91c8b1b8
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 2-hydroxy-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-9-carbaldehyde
SMILES (Canonical) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2CCC3(C(C2(C)C=O)CCC4(C3C=CC56C4(CC(C7(C5CC(CC7)(C)C)CO6)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O
InChI InChI=1S/C48H76O18/c1-22-30(53)37(65-39-35(58)33(56)31(54)23(18-49)62-39)38(66-40-36(59)34(57)32(55)24(19-50)63-40)41(61-22)64-29-10-11-43(4)25(44(29,5)20-51)8-12-45(6)26(43)9-13-48-27-16-42(2,3)14-15-47(27,21-60-48)28(52)17-46(45,48)7/h9,13,20,22-41,49-50,52-59H,8,10-12,14-19,21H2,1-7H3
InChI Key RAICBHGKVKXKBO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H76O18
Molecular Weight 941.10 g/mol
Exact Mass 940.50316557 g/mol
Topological Polar Surface Area (TPSA) 284.00 Ų
XlogP 0.80
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 18
H-Bond Donor 10
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2-Hydroxy-10-[5-hydroxy-6-methyl-3,4-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4,5,9,13,20,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-9-carbaldehyde

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7235 72.35%
Caco-2 - 0.8824 88.24%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Mitochondria 0.7561 75.61%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8192 81.92%
OATP1B3 inhibitior + 0.9009 90.09%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7561 75.61%
P-glycoprotein inhibitior + 0.7499 74.99%
P-glycoprotein substrate + 0.5119 51.19%
CYP3A4 substrate + 0.7263 72.63%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8317 83.17%
CYP3A4 inhibition - 0.9130 91.30%
CYP2C9 inhibition - 0.8588 85.88%
CYP2C19 inhibition - 0.8720 87.20%
CYP2D6 inhibition - 0.9479 94.79%
CYP1A2 inhibition - 0.9165 91.65%
CYP2C8 inhibition + 0.6760 67.60%
CYP inhibitory promiscuity - 0.9568 95.68%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6305 63.05%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.9050 90.50%
Skin irritation - 0.6279 62.79%
Skin corrosion - 0.9429 94.29%
Ames mutagenesis - 0.6300 63.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7388 73.88%
Micronuclear - 0.8900 89.00%
Hepatotoxicity - 0.6110 61.10%
skin sensitisation - 0.9113 91.13%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.7222 72.22%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7738 77.38%
Acute Oral Toxicity (c) I 0.6357 63.57%
Estrogen receptor binding + 0.7893 78.93%
Androgen receptor binding + 0.7568 75.68%
Thyroid receptor binding - 0.5283 52.83%
Glucocorticoid receptor binding + 0.6794 67.94%
Aromatase binding + 0.6327 63.27%
PPAR gamma + 0.7699 76.99%
Honey bee toxicity - 0.6243 62.43%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity - 0.5155 51.55%
Fish aquatic toxicity + 0.9406 94.06%

Targets

Top

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 97.32% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.60% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.74% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.69% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.64% 97.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 91.38% 97.36%
CHEMBL2581 P07339 Cathepsin D 90.52% 98.95%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.90% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.73% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 87.78% 95.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.33% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.15% 89.00%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.35% 91.24%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 83.00% 97.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.98% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.41% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.03% 95.89%

Plants that contains it

Top
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.
Clinopodium chinense

Cross-Links

Top
PubChem 85203454
LOTUS LTS0010719
wikiData Q105232633