(13E)-15-Acetoxylabda-8,13-dien-19-oic acid

Details

• Internal ID: aa69ebd9-bbce-47ed-87f1-206f242ac2e1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
• SMILES (Canonical): CC1=C(C2(CCCC(C2CC1)(C)C(=O)O)C)CCC(=CCOC(=O)C)C
• SMILES (Isomeric): CC1=C([C@]2(CCC[C@]([C@@H]2CC1)(C)C(=O)O)C)CC/C(=C/COC(=O)C)/C
• InChI: InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,19H,6-10,12-14H2,1-5H3,(H,24,25)/b15-11+/t19-,21-,22+/m1/s1
• InChI Key: VYHQRVHVJIOYAH-SIXDBYLKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₄
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.24570956 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 4.60

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	96.70%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.80%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.73%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.55%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.14%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.66%	95.50%
CHEMBL233	P35372	Mu opioid receptor	84.59%	97.93%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.90%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.91%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.68%	100.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL2581	P07339	Cathepsin D	80.41%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Breonia chinensis
• Campylotropis hirtella
• Ceropegia dichotoma
• Crinum moorei
• Crotalaria candicans
• Cryptomeria japonica
• Dendrobium loddigesii
• Distephanus angulifolius
• Eucalyptus apodophylla
• Glycosmis macrophylla
• Gypsophila perfoliata
• Hypericum polyanthemum
• Juniperus drupacea
• Lophostemon confertus
• Mentha × gentilis
• Ononis spinosa
• Orbivestus karaguensis
• Pentaclethra macrophylla
• Periploca sepium
• Pinalia japonica
• Plectranthus hereroensis
• Pterocaulon virgatum
• Rhodiola semenovii
• Salvia sessei
• Sonneratia caseolaris
• Stephania zippeliana
• Veronica polita

Cross-Links

• PubChem: 101675266
• NPASS: NPC116112
• LOTUS: LTS0078843
• wikiData: Q105298996