3-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid

Details

• Internal ID: f9cdca31-e2c1-433f-a5ed-6d72c246d5c0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives
• IUPAC Name: 3-[6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid
• SMILES (Canonical): CC12CCC(C(C1CCC(=C)C2C=CC(=O)O)(C)CO)O
• SMILES (Isomeric): CC12CCC(C(C1CCC(=C)C2C=CC(=O)O)(C)CO)O
• InChI: InChI=1S/C17H26O4/c1-11-4-6-13-16(2,12(11)5-7-15(20)21)9-8-14(19)17(13,3)10-18/h5,7,12-14,18-19H,1,4,6,8-10H2,2-3H3,(H,20,21)
• InChI Key: ABRILZQPRHWMRY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₄
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.18310931 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 2.60

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
CHEMBL221	P23219	Cyclooxygenase-1	91.68%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.09%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.51%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.76%	95.56%
CHEMBL5028	O14672	ADAM10	81.77%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.20%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.94%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.13%	97.09%

Plants that contains it

• Andrographis paniculata

Cross-Links

• PubChem: 75049643
• LOTUS: LTS0198689
• wikiData: Q104908773