PlantaeDB Logo
Login Sign-up

10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

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 e6c9cf9e-36e0-43cf-9ddf-46fb18815735
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
SMILES (Canonical) CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1OC6C(C(C(C(O6)CO)O)O)O)C(=O)O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
SMILES (Isomeric) CC1C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1OC6C(C(C(C(O6)CO)O)O)O)C(=O)O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C
InChI InChI=1S/C48H78O18/c1-20-21(2)30-23-9-10-28-45(6)13-12-29(65-42-39(36(56)33(53)26(19-50)64-42)66-40-37(57)34(54)31(51)22(3)61-40)44(4,5)27(45)11-14-47(28,8)46(23,7)15-16-48(30,43(59)60)17-24(20)62-41-38(58)35(55)32(52)25(18-49)63-41/h9,20-22,24-42,49-58H,10-19H2,1-8H3,(H,59,60)
InChI Key VAJYUKIWYNMLOC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H78O18
Molecular Weight 943.10 g/mol
Exact Mass 942.51881563 g/mol
Topological Polar Surface Area (TPSA) 295.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 0.56
H-Bond Acceptor 17
H-Bond Donor 11
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7499 74.99%
Caco-2 - 0.8908 89.08%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8758 87.58%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7582 75.82%
OATP1B3 inhibitior - 0.5977 59.77%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.5776 57.76%
BSEP inhibitior + 0.7348 73.48%
P-glycoprotein inhibitior + 0.7537 75.37%
P-glycoprotein substrate - 0.7195 71.95%
CYP3A4 substrate + 0.7273 72.73%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9589 95.89%
CYP2C9 inhibition - 0.8763 87.63%
CYP2C19 inhibition - 0.9003 90.03%
CYP2D6 inhibition - 0.9427 94.27%
CYP1A2 inhibition - 0.8671 86.71%
CYP2C8 inhibition + 0.6916 69.16%
CYP inhibitory promiscuity - 0.9423 94.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6313 63.13%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.9068 90.68%
Skin irritation - 0.6520 65.20%
Skin corrosion - 0.9500 95.00%
Ames mutagenesis - 0.8170 81.70%
Human Ether-a-go-go-Related Gene inhibition + 0.6772 67.72%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8940 89.40%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.8667 86.67%
Mitochondrial toxicity - 0.7750 77.50%
Nephrotoxicity - 0.8077 80.77%
Acute Oral Toxicity (c) III 0.7822 78.22%
Estrogen receptor binding + 0.7728 77.28%
Androgen receptor binding + 0.7426 74.26%
Thyroid receptor binding - 0.5686 56.86%
Glucocorticoid receptor binding + 0.7317 73.17%
Aromatase binding + 0.6570 65.70%
PPAR gamma + 0.7865 78.65%
Honey bee toxicity - 0.6404 64.04%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5405 54.05%
Fish aquatic toxicity + 0.9603 96.03%

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 97.45% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.30% 96.09%
CHEMBL3714130 P46095 G-protein coupled receptor 6 94.53% 97.36%
CHEMBL221 P23219 Cyclooxygenase-1 90.71% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.69% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.62% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.42% 97.09%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 87.94% 96.21%
CHEMBL2581 P07339 Cathepsin D 84.46% 98.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.25% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.03% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL5255 O00206 Toll-like receptor 4 82.73% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.24% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.15% 99.17%
CHEMBL5028 O14672 ADAM10 80.79% 97.50%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.66% 95.17%

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.
Ilex latifolia

Cross-Links

Top
PubChem 85238259
LOTUS LTS0172160
wikiData Q105282785