(1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

Details

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Internal ID 52321891-2443-4558-958d-d352509213c4
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILES (Canonical) CC1=CCC23C(C4C(CCCC4(C2(C1CCC5C(=C)CCC6C5(CCCC6(C)C(=O)O)C)C(=O)C(=C(C3=O)C(C)C)O)C)(C)C)O
SMILES (Isomeric) CC1=CC[C@]23[C@@H]([C@@H]4[C@@]([C@@]2([C@H]1CC[C@H]5C(=C)CC[C@@H]6[C@@]5(CCC[C@@]6(C)C(=O)O)C)C(=O)C(=C(C3=O)C(C)C)O)(CCCC4(C)C)C)O
InChI InChI=1S/C40H58O6/c1-22(2)28-29(41)32(43)40-26(14-13-25-23(3)12-15-27-36(25,7)18-11-19-37(27,8)34(45)46)24(4)16-21-39(40,31(28)42)33(44)30-35(5,6)17-10-20-38(30,40)9/h16,22,25-27,30,33,41,44H,3,10-15,17-21H2,1-2,4-9H3,(H,45,46)/t25-,26-,27+,30-,33+,36+,37+,38-,39-,40+/m0/s1
InChI Key YWPVNUYDOLAHPP-QXRJCNIPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H58O6
Molecular Weight 634.90 g/mol
Exact Mass 634.42333957 g/mol
Topological Polar Surface Area (TPSA) 112.00 Ų
XlogP 8.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1R,4aR,5S,8aR)-5-[2-[(1R,2S,7S,8R,9R,13S)-8,15-dihydroxy-2,6,6,12-tetramethyl-14,17-dioxo-16-propan-2-yl-13-tetracyclo[7.4.4.01,9.02,7]heptadeca-11,15-dienyl]ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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

Targets

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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
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.71% 97.25%
CHEMBL4040 P28482 MAP kinase ERK2 98.61% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.11% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.65% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.10% 94.45%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.99% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.87% 90.71%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 86.25% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.19% 96.47%
CHEMBL2041 P07949 Tyrosine-protein kinase receptor RET 84.08% 91.79%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.07% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.94% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.92% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.82% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.58% 95.89%
CHEMBL233 P35372 Mu opioid receptor 83.42% 97.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.65% 91.19%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.45% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.27% 97.09%

Plants that contains it

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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.
Taiwania cryptomerioides

Cross-Links

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PubChem 163193815
LOTUS LTS0073393
wikiData Q105367019