16,17-Dihydroxykauran-18-oic acid

Details

• Internal ID: dc8eaf5e-d69d-4d3f-b591-14a4db7a0c01
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
• SMILES (Canonical): CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
• SMILES (Isomeric): CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(C)C(=O)O
• InChI: InChI=1S/C20H32O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h13-15,21,24H,3-12H2,1-2H3,(H,22,23)
• InChI Key: MRBLTWPEPGRXQN-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₄
• Molecular Weight: 336.50 g/mol
• Exact Mass: 336.23005950 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 3.40

Synonyms

• MEGxp0_000122
• ACon1_000987
• CHEBI:189453
• 16,17-Dihydroxykauran-18-oic acid
• AKOS040740166
• NCGC00169784-01
• NCGC00169784-02
• ent-16EC,17-Dihydroxykauran-19-oic acid
• B0005-179132
• 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.48%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.00%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.97%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	86.54%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.06%	91.11%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.59%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.31%	97.09%
CHEMBL233	P35372	Mu opioid receptor	84.29%	97.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.56%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.09%	93.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.52%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.43%	91.19%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.30%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.19%	95.89%

Plants that contains it

• Annona cherimola
• Annona glabra
• Annona squamosa
• Dipteris conjugata
• Dryopteris crassirhizoma
• Helianthus occidentalis
• Helianthus petiolaris
• Parinari sprucei
• Sagittaria trifolia
• Smallanthus sonchifolius
• Stevia lucida
• Xylopia frutescens

Cross-Links

• PubChem: 5088391
• LOTUS: LTS0060855
• wikiData: Q105170457