PlantaeDB Logo
Login Sign-up

6a-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,2,6b,9,9,12a-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 4f3cc2ea-645c-480c-9426-2ca4cbd686b6
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name 6a-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
SMILES (Canonical) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)COC(=O)C=CC7=CC(=C(C=C7)O)O)C(=O)O)C
SMILES (Isomeric) CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)COC(=O)C=CC7=CC(=C(C=C7)O)O)C(=O)O)C
InChI InChI=1S/C48H60O9/c1-43(2)23-24-47(42(54)55)25-26-48(29-56-40(52)17-11-31-9-15-35(50)36(51)27-31)33(34(47)28-43)14-16-38-45(5)21-20-39(44(3,4)37(45)19-22-46(38,48)6)57-41(53)18-10-30-7-12-32(49)13-8-30/h7-15,17-18,27,34,37-39,49-51H,16,19-26,28-29H2,1-6H3,(H,54,55)
InChI Key HQBFUVHKMPXOEV-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C48H60O9
Molecular Weight 781.00 g/mol
Exact Mass 780.42373349 g/mol
Topological Polar Surface Area (TPSA) 151.00 Ų
XlogP 10.30
Atomic LogP (AlogP) 9.85
H-Bond Acceptor 8
H-Bond Donor 4
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 6a-[3-(3,4-Dihydroxyphenyl)prop-2-enoyloxymethyl]-10-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-2,2,6b,9,9,12a-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 + 0.9847 98.47%
Caco-2 - 0.8422 84.22%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.8286 82.86%
Subcellular localzation Mitochondria 0.9353 93.53%
OATP2B1 inhibitior - 0.8606 86.06%
OATP1B1 inhibitior + 0.7332 73.32%
OATP1B3 inhibitior - 0.3251 32.51%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.7276 72.76%
BSEP inhibitior + 0.9918 99.18%
P-glycoprotein inhibitior + 0.7866 78.66%
P-glycoprotein substrate + 0.5058 50.58%
CYP3A4 substrate + 0.7156 71.56%
CYP2C9 substrate - 0.8032 80.32%
CYP2D6 substrate - 0.8847 88.47%
CYP3A4 inhibition - 0.7544 75.44%
CYP2C9 inhibition - 0.6317 63.17%
CYP2C19 inhibition - 0.6658 66.58%
CYP2D6 inhibition - 0.9040 90.40%
CYP1A2 inhibition + 0.7106 71.06%
CYP2C8 inhibition + 0.8621 86.21%
CYP inhibitory promiscuity - 0.7955 79.55%
UGT catelyzed + 0.9000 90.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.6779 67.79%
Eye corrosion - 0.9937 99.37%
Eye irritation - 0.9115 91.15%
Skin irritation - 0.7110 71.10%
Skin corrosion - 0.9595 95.95%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3739 37.39%
Micronuclear - 0.7300 73.00%
Hepatotoxicity - 0.6959 69.59%
skin sensitisation - 0.8553 85.53%
Respiratory toxicity + 0.6778 67.78%
Reproductive toxicity + 0.9333 93.33%
Mitochondrial toxicity + 0.5875 58.75%
Nephrotoxicity - 0.9172 91.72%
Acute Oral Toxicity (c) III 0.5548 55.48%
Estrogen receptor binding + 0.8093 80.93%
Androgen receptor binding + 0.7946 79.46%
Thyroid receptor binding + 0.6058 60.58%
Glucocorticoid receptor binding + 0.7796 77.96%
Aromatase binding + 0.6306 63.06%
PPAR gamma + 0.7900 79.00%
Honey bee toxicity - 0.7121 71.21%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5645 56.45%
Fish aquatic toxicity + 1.0000 100.00%

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 99.32% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 97.84% 95.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.75% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.22% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.21% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.86% 94.45%
CHEMBL3194 P02766 Transthyretin 88.83% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.34% 89.00%
CHEMBL206 P03372 Estrogen receptor alpha 87.26% 97.64%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 87.03% 91.71%
CHEMBL2581 P07339 Cathepsin D 86.38% 98.95%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.49% 99.15%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.77% 95.89%
CHEMBL3192 Q9BY41 Histone deacetylase 8 83.20% 93.99%
CHEMBL2179 P04062 Beta-glucocerebrosidase 83.12% 85.31%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.34% 99.17%
CHEMBL221 P23219 Cyclooxygenase-1 82.11% 90.17%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 81.62% 89.62%
CHEMBL1937 Q92769 Histone deacetylase 2 81.44% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.69% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.68% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 80.24% 92.50%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.22% 94.62%

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.
Hibiscus taiwanensis

Cross-Links

Top
PubChem 72814216
LOTUS LTS0021481
wikiData Q105032160