PlantaeDB Logo
Login Sign-up

10-[3-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-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 e23849a0-f92c-481d-a9e0-623b8359e87b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 10-[3-[4-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)CO)O)O)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)OC8C(C(C(O8)CO)O)O)O
InChI InChI=1S/C46H74O16/c1-22-30(50)35(61-37-33(53)32(52)26(19-47)59-37)34(54)38(58-22)62-36-31(51)25(49)20-57-39(36)60-29-11-12-42(4)27(43(29,5)21-48)10-13-45(7)28(42)9-8-23-24-18-41(2,3)14-16-46(24,40(55)56)17-15-44(23,45)6/h8,22,24-39,47-54H,9-21H2,1-7H3,(H,55,56)
InChI Key XCTJSYZFNWZAES-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C46H74O16
Molecular Weight 883.10 g/mol
Exact Mass 882.49768627 g/mol
Topological Polar Surface Area (TPSA) 255.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.98
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 10-[3-[4-[3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8593 85.93%
Caco-2 - 0.8893 88.93%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.8538 85.38%
OATP2B1 inhibitior - 0.8791 87.91%
OATP1B1 inhibitior + 0.8105 81.05%
OATP1B3 inhibitior - 0.2138 21.38%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.6250 62.50%
BSEP inhibitior + 0.8417 84.17%
P-glycoprotein inhibitior + 0.7508 75.08%
P-glycoprotein substrate - 0.6012 60.12%
CYP3A4 substrate + 0.7251 72.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8798 87.98%
CYP3A4 inhibition - 0.9081 90.81%
CYP2C9 inhibition - 0.8652 86.52%
CYP2C19 inhibition - 0.9198 91.98%
CYP2D6 inhibition - 0.9299 92.99%
CYP1A2 inhibition - 0.9086 90.86%
CYP2C8 inhibition + 0.6917 69.17%
CYP inhibitory promiscuity - 0.9357 93.57%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5124 51.24%
Eye corrosion - 0.9896 98.96%
Eye irritation - 0.9094 90.94%
Skin irritation - 0.5174 51.74%
Skin corrosion - 0.9392 93.92%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6890 68.90%
Micronuclear - 0.8700 87.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.9021 90.21%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.9444 94.44%
Mitochondrial toxicity - 0.5750 57.50%
Nephrotoxicity - 0.7897 78.97%
Acute Oral Toxicity (c) III 0.6216 62.16%
Estrogen receptor binding + 0.7806 78.06%
Androgen receptor binding + 0.7343 73.43%
Thyroid receptor binding - 0.5817 58.17%
Glucocorticoid receptor binding + 0.6884 68.84%
Aromatase binding + 0.6659 66.59%
PPAR gamma + 0.7659 76.59%
Honey bee toxicity - 0.7266 72.66%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6250 62.50%
Fish aquatic toxicity + 0.9565 95.65%

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 96.77% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 96.60% 95.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 95.70% 97.36%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.80% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.18% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.92% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.50% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 87.56% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.91% 89.00%
CHEMBL5028 O14672 ADAM10 83.27% 97.50%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 81.85% 86.92%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.33% 91.07%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 81.23% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.22% 95.89%
CHEMBL2581 P07339 Cathepsin D 80.80% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.01% 99.17%

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.
Sapindus delavayi

Cross-Links

Top
PubChem 73818285
LOTUS LTS0037403
wikiData Q105325402