Cacalol

Details

• Internal ID: f48cab73-f125-48f5-971f-6b3b9cd76877
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids
• IUPAC Name: (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol
• SMILES (Canonical): CC1CCCC2=C1C(=C3C(=COC3=C2O)C)C
• SMILES (Isomeric): C[C@H]1CCCC2=C1C(=C3C(=COC3=C2O)C)C
• InChI: InChI=1S/C15H18O2/c1-8-5-4-6-11-12(8)10(3)13-9(2)7-17-15(13)14(11)16/h7-8,16H,4-6H2,1-3H3/t8-/m0/s1
• InChI Key: OUFUBABGIIEJNV-QMMMGPOBSA-N
• Popularity: 12 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₂
• Molecular Weight: 230.30 g/mol
• Exact Mass: 230.130679813 g/mol
• Topological Polar Surface Area (TPSA): 33.40 Ų
• XlogP: 4.40

Synonyms

• 24393-79-1
• (5S)-3,4,5-trimethyl-5,6,7,8-tetrahydrobenzo[f][1]benzofuran-9-ol
• CHEMBL452935
• SCHEMBL3134482
• DTXSID40947263
• 3,4,5-Trimethyl-5,6,7,8-tetrahydronaphtho[2,3-b]furan-9-ol
• Naphtho(2,3-b)furan-9-ol, 5,6,7,8-tetrahydro-3,4,5-trimethyl-, (S)-

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.60%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.72%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.54%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.78%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.79%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.34%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.59%	92.94%
CHEMBL5905	Q04828	Aldo-keto reductase family 1 member C1	81.07%	91.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.86%	95.89%

Plants that contains it

• Japonicalia delphiniifolia
• Ligularia cyathiceps
• Ligularia virgaurea
• Psacalium decompositum
• Psacalium radulifolium
• Senecio carnosulus
• Senecio inaequidens
• Senecio lydenburgensis
• Senecio nemorensis

Cross-Links

• PubChem: 181105
• LOTUS: LTS0138713
• wikiData: Q82925014