PlantaeDB Logo
Login Sign-up

10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol

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 6cc282e3-f6fe-431a-890a-317ad31f3b1f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol
SMILES (Canonical) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
SMILES (Isomeric) CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(C(C(C2(C(C1O)O)CO)O)O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C
InChI InChI=1S/C47H78O20/c1-42(2)14-20-19-8-9-25-44(5)12-11-26(43(3,4)24(44)10-13-45(25,6)46(19,7)36(59)38(61)47(20,18-49)37(60)35(42)58)66-41-34(67-40-33(57)30(54)28(52)22(15-48)64-40)31(55)29(53)23(65-41)17-63-39-32(56)27(51)21(50)16-62-39/h8,20-41,48-61H,9-18H2,1-7H3
InChI Key UZITXPOAUJRGFU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C47H78O20
Molecular Weight 963.10 g/mol
Exact Mass 962.50864487 g/mol
Topological Polar Surface Area (TPSA) 339.00 Ų
XlogP -1.60
Atomic LogP (AlogP) -2.86
H-Bond Acceptor 20
H-Bond Donor 14
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-[4,5-Dihydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,5,6-tetrol

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7084 70.84%
Caco-2 - 0.8915 89.15%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7876 78.76%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8101 81.01%
OATP1B3 inhibitior - 0.4367 43.67%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.5500 55.00%
BSEP inhibitior - 0.5907 59.07%
P-glycoprotein inhibitior + 0.7467 74.67%
P-glycoprotein substrate - 0.5930 59.30%
CYP3A4 substrate + 0.7369 73.69%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9345 93.45%
CYP2C9 inhibition - 0.8819 88.19%
CYP2C19 inhibition - 0.8988 89.88%
CYP2D6 inhibition - 0.9401 94.01%
CYP1A2 inhibition - 0.8923 89.23%
CYP2C8 inhibition + 0.7071 70.71%
CYP inhibitory promiscuity - 0.9600 96.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6252 62.52%
Eye corrosion - 0.9893 98.93%
Eye irritation - 0.9054 90.54%
Skin irritation - 0.6425 64.25%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7417 74.17%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8125 81.25%
skin sensitisation - 0.8896 88.96%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8548 85.48%
Acute Oral Toxicity (c) III 0.7434 74.34%
Estrogen receptor binding + 0.7722 77.22%
Androgen receptor binding + 0.7470 74.70%
Thyroid receptor binding - 0.5556 55.56%
Glucocorticoid receptor binding + 0.6439 64.39%
Aromatase binding + 0.6403 64.03%
PPAR gamma + 0.7680 76.80%
Honey bee toxicity - 0.7014 70.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.9174 91.74%

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 98.88% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 97.41% 95.93%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.48% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.33% 97.09%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.46% 96.61%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.74% 95.89%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.70% 97.25%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.55% 96.21%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 88.04% 83.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.55% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.92% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.96% 96.77%
CHEMBL4208 P20618 Proteasome component C5 85.77% 90.00%
CHEMBL1871 P10275 Androgen Receptor 85.47% 96.43%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.71% 94.00%
CHEMBL221 P23219 Cyclooxygenase-1 84.61% 90.17%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.21% 95.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.42% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.80% 92.62%
CHEMBL5957 P21589 5'-nucleotidase 82.28% 97.78%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.66% 86.92%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.47% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.22% 98.95%

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.
Hydrocotyle ranunculoides

Cross-Links

Top
PubChem 162900095
LOTUS LTS0026894
wikiData Q105282235