PlantaeDB Logo
Login Sign-up

(1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-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 5febac3a-0646-4468-ae28-7d602921111b
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid
SMILES (Canonical) CC(=C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)O)C)C)C(=O)O
SMILES (Isomeric) CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)OC(=O)/C=C\C6=CC=C(C=C6)O)O)C)C)C(=O)O
InChI InChI=1S/C39H54O6/c1-23(2)26-16-19-39(34(43)44)21-20-37(6)27(32(26)39)13-14-30-36(5)22-28(41)33(35(3,4)29(36)17-18-38(30,37)7)45-31(42)15-10-24-8-11-25(40)12-9-24/h8-12,15,26-30,32-33,40-41H,1,13-14,16-22H2,2-7H3,(H,43,44)/b15-10-/t26-,27+,28+,29-,30+,32+,33-,36-,37+,38+,39-/m0/s1
InChI Key AQHKWALTXQHZKK-JVJDLVJMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C39H54O6
Molecular Weight 618.80 g/mol
Exact Mass 618.39203944 g/mol
Topological Polar Surface Area (TPSA) 104.00 Ų
XlogP 9.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,3aS,5aR,5bR,7aR,9R,10R,11aR,11bR,13aR,13bR)-10-hydroxy-9-[(Z)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 97.95% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.21% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.28% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.26% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.24% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.16% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.64% 97.09%
CHEMBL5608 Q16288 NT-3 growth factor receptor 89.68% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 88.69% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.70% 92.94%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.50% 95.89%
CHEMBL206 P03372 Estrogen receptor alpha 86.13% 97.64%
CHEMBL1951 P21397 Monoamine oxidase A 85.64% 91.49%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.40% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.24% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 85.10% 83.82%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.03% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.92% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.04% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.53% 100.00%

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.
There are no matching plants.

Cross-Links

Top
PubChem 102014801
LOTUS LTS0076557
wikiData Q104916839