Guttiferone E

Details

• Internal ID: ea630a90-602b-4902-a1ad-9af13f7198ae
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: (1R,3E,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione
• SMILES (Canonical): CC(=CCC1CC2(C(=O)C(=C(C3=CC(=C(C=C3)O)O)O)C(=O)C(C2=O)(C1(C)C)CC=C(C)C)CC(CC=C(C)C)C(=C)C)C
• SMILES (Isomeric): CC(=CC[C@H]1C[C@]2(C(=O)/C(=C(/C3=CC(=C(C=C3)O)O)\O)/C(=O)[C@](C2=O)(C1(C)C)CC=C(C)C)C[C@@H](CC=C(C)C)C(=C)C)C
• InChI: InChI=1S/C38H50O6/c1-22(2)11-13-27(25(7)8)20-37-21-28(15-12-23(3)4)36(9,10)38(35(37)44,18-17-24(5)6)34(43)31(33(37)42)32(41)26-14-16-29(39)30(40)19-26/h11-12,14,16-17,19,27-28,39-41H,7,13,15,18,20-21H2,1-6,8-10H3/b32-31+/t27-,28+,37+,38-/m1/s1
• InChI Key: DTTONLKLWRTCAB-OLPCVCRBSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₀O₆
• Molecular Weight: 602.80 g/mol
• Exact Mass: 602.36073931 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 10.30

Synonyms

• CHEBI:70328
• CHEMBL445599
• NSC692965
• BDBM50366305
• NSC-692965
• (1R,3E,5S,7S)-3-[(3,4-dihydroxyphenyl)-hydroxymethylidene]-6,6-dimethyl-5,7-bis(3-methylbut-2-enyl)-1-[(2R)-5-methyl-2-prop-1-en-2-ylhex-4-enyl]bicyclo[3.3.1]nonane-2,4,9-trione

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.88%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.74%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	91.46%	93.40%
CHEMBL2581	P07339	Cathepsin D	89.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.04%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.10%	90.17%
CHEMBL4208	P20618	Proteasome component C5	86.01%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.61%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.55%	95.89%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.89%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	81.43%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.35%	100.00%

Plants that contains it

• Clusia rosea
• Garcinia dulcis
• Garcinia multiflora
• Garcinia paucinervis
• Garcinia pyrifera
• Garcinia xanthochymus
• Garcinia xipshuanbannaensis

Cross-Links

• PubChem: 5352088
• LOTUS: LTS0265782
• wikiData: Q104989017