PlantaeDB Logo
Login Sign-up

[4,5-Dihydroxy-4a-(hydroxymethyl)-10-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

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 31767a97-1286-4459-87f8-3f0daf8f0691
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [4,5-dihydroxy-4a-(hydroxymethyl)-10-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)O
SMILES (Isomeric) CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CO)O
InChI InChI=1S/C52H84O19/c1-11-23(2)43(64)71-42-41(63)52(22-54)26(18-47(42,4)5)25-12-13-30-49(8)16-15-32(48(6,7)29(49)14-17-50(30,9)51(25,10)19-31(52)55)69-46-40(70-45-39(62)37(60)34(57)27(20-53)67-45)35(58)28(21-65-46)68-44-38(61)36(59)33(56)24(3)66-44/h11-12,24,26-42,44-46,53-63H,13-22H2,1-10H3
InChI Key OMURHGVYPGDXOT-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C52H84O19
Molecular Weight 1013.20 g/mol
Exact Mass 1012.56068045 g/mol
Topological Polar Surface Area (TPSA) 304.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 19
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [4,5-Dihydroxy-4a-(hydroxymethyl)-10-[4-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] 2-methylbut-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7891 78.91%
Caco-2 - 0.8789 87.89%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.8567 85.67%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7393 73.93%
OATP1B3 inhibitior - 0.5700 57.00%
MATE1 inhibitior - 0.9212 92.12%
OCT2 inhibitior - 0.6276 62.76%
BSEP inhibitior + 0.9254 92.54%
P-glycoprotein inhibitior + 0.7505 75.05%
P-glycoprotein substrate + 0.5450 54.50%
CYP3A4 substrate + 0.7458 74.58%
CYP2C9 substrate - 0.8033 80.33%
CYP2D6 substrate - 0.8830 88.30%
CYP3A4 inhibition - 0.9300 93.00%
CYP2C9 inhibition - 0.8838 88.38%
CYP2C19 inhibition - 0.9101 91.01%
CYP2D6 inhibition - 0.9422 94.22%
CYP1A2 inhibition - 0.8933 89.33%
CYP2C8 inhibition + 0.7688 76.88%
CYP inhibitory promiscuity - 0.9668 96.68%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.6254 62.54%
Eye corrosion - 0.9900 99.00%
Eye irritation - 0.9022 90.22%
Skin irritation - 0.6103 61.03%
Skin corrosion - 0.9480 94.80%
Ames mutagenesis - 0.6848 68.48%
Human Ether-a-go-go-Related Gene inhibition + 0.7918 79.18%
Micronuclear - 0.8600 86.00%
Hepatotoxicity - 0.8875 88.75%
skin sensitisation - 0.8917 89.17%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.7625 76.25%
Nephrotoxicity - 0.7218 72.18%
Acute Oral Toxicity (c) III 0.7945 79.45%
Estrogen receptor binding + 0.7776 77.76%
Androgen receptor binding + 0.7456 74.56%
Thyroid receptor binding + 0.5489 54.89%
Glucocorticoid receptor binding + 0.7516 75.16%
Aromatase binding + 0.6453 64.53%
PPAR gamma + 0.7976 79.76%
Honey bee toxicity - 0.5873 58.73%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.9411 94.11%

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 98.87% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 95.77% 90.17%
CHEMBL3714130 P46095 G-protein coupled receptor 6 93.87% 97.36%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.54% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 90.05% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 89.80% 94.75%
CHEMBL2581 P07339 Cathepsin D 88.93% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.89% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.19% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.17% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.03% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.02% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.42% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 87.41% 91.24%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.73% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 86.49% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.97% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.63% 99.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.04% 93.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.18% 94.33%
CHEMBL5028 O14672 ADAM10 82.17% 97.50%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 81.78% 94.00%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.21% 95.50%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 80.07% 89.67%

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.
Maesa lanceolata

Cross-Links

Top
PubChem 163060721
LOTUS LTS0038641
wikiData Q105194520