PlantaeDB Logo
Login Sign-up

[(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-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 962e45b2-8fe1-482b-b3d0-ac1ff885a38f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES (Canonical) CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)OC(=O)C=CC6=CC(=C(C=C6)O)O)C)C)C2C1C)C)CO
SMILES (Isomeric) C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)[C@@H]2[C@H]1C)C)CO
InChI InChI=1S/C39H56O6/c1-24-13-18-39(23-41)20-19-37(5)27(34(39)25(24)2)9-11-31-35(3)16-15-32(36(4,22-40)30(35)14-17-38(31,37)6)45-33(44)12-8-26-7-10-28(42)29(43)21-26/h7-10,12,21,24-25,30-32,34,40-43H,11,13-20,22-23H2,1-6H3/b12-8+/t24-,25+,30-,31-,32+,34+,35+,36+,37-,38-,39-/m1/s1
InChI Key LUIROJLLJGFJSC-LATQXGCWSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H56O6
Molecular Weight 620.90 g/mol
Exact Mass 620.40768950 g/mol
Topological Polar Surface Area (TPSA) 107.00 Ų
XlogP 8.10
Atomic LogP (AlogP) 7.65
H-Bond Acceptor 6
H-Bond Donor 4
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(3S,4R,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,12,14b-hexamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9825 98.25%
Caco-2 - 0.8261 82.61%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8978 89.78%
OATP2B1 inhibitior + 0.5703 57.03%
OATP1B1 inhibitior + 0.8763 87.63%
OATP1B3 inhibitior - 0.3275 32.75%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7526 75.26%
BSEP inhibitior + 0.9701 97.01%
P-glycoprotein inhibitior + 0.7234 72.34%
P-glycoprotein substrate - 0.5072 50.72%
CYP3A4 substrate + 0.7144 71.44%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8742 87.42%
CYP3A4 inhibition - 0.8607 86.07%
CYP2C9 inhibition - 0.8018 80.18%
CYP2C19 inhibition - 0.6841 68.41%
CYP2D6 inhibition - 0.9223 92.23%
CYP1A2 inhibition + 0.6473 64.73%
CYP2C8 inhibition + 0.8301 83.01%
CYP inhibitory promiscuity - 0.8759 87.59%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6436 64.36%
Eye corrosion - 0.9933 99.33%
Eye irritation - 0.9311 93.11%
Skin irritation - 0.7006 70.06%
Skin corrosion - 0.9630 96.30%
Ames mutagenesis - 0.8270 82.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7406 74.06%
Micronuclear - 0.8300 83.00%
Hepatotoxicity - 0.7500 75.00%
skin sensitisation - 0.8798 87.98%
Respiratory toxicity + 0.5444 54.44%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity - 0.7219 72.19%
Acute Oral Toxicity (c) III 0.5797 57.97%
Estrogen receptor binding + 0.8013 80.13%
Androgen receptor binding + 0.8134 81.34%
Thyroid receptor binding + 0.5397 53.97%
Glucocorticoid receptor binding + 0.8249 82.49%
Aromatase binding + 0.7149 71.49%
PPAR gamma + 0.7364 73.64%
Honey bee toxicity - 0.7983 79.83%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5100 51.00%
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 99.43% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.91% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.28% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.01% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.93% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.35% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.21% 91.07%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 86.79% 91.03%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.47% 94.45%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.13% 100.00%
CHEMBL1929 P47989 Xanthine dehydrogenase 84.18% 96.12%
CHEMBL3192 Q9BY41 Histone deacetylase 8 84.00% 93.99%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.55% 95.89%
CHEMBL241 Q14432 Phosphodiesterase 3A 82.41% 92.94%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 82.37% 99.15%
CHEMBL1937 Q92769 Histone deacetylase 2 81.64% 94.75%
CHEMBL3194 P02766 Transthyretin 81.38% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 80.61% 91.19%
CHEMBL2085 P14174 Macrophage migration inhibitory factor 80.21% 80.78%

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.
Sorbus decora

Cross-Links

Top
PubChem 46939046
LOTUS LTS0049356
wikiData Q105157465