Isolushinin F

Details

• Internal ID: 0c5e9554-25ee-4590-8303-09ad07c138e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Kaurane diterpenoids
• IUPAC Name: (1S,2S,3S,5S,8S,9S,11R,13R,16S,18R)-3,13,18-trihydroxy-16-methoxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES (Canonical): CC1(C(CCC23C1CC(C45C2C(CC(C4O)C(=C)C5=O)O)OC3OC)O)C
• SMILES (Isomeric): CC1([C@@H](CC[C@]23[C@@H]1C[C@@H]([C@]45[C@H]2[C@H](C[C@H]([C@H]4O)C(=C)C5=O)O)O[C@@H]3OC)O)C
• InChI: InChI=1S/C21H30O6/c1-9-10-7-11(22)15-20-6-5-13(23)19(2,3)12(20)8-14(27-18(20)26-4)21(15,16(9)24)17(10)25/h10-15,17-18,22-23,25H,1,5-8H2,2-4H3/t10-,11-,12+,13+,14-,15-,17+,18-,20-,21+/m0/s1
• InChI Key: PFNVKSDNOBXQRP-OOPPFOIBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₆
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.20423867 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 0.70

Synonyms

• CHEMBL1164376

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	98.32%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.21%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.13%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.60%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.49%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.07%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.30%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.22%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.01%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.92%	92.94%
CHEMBL1902	P62942	FK506-binding protein 1A	82.34%	97.05%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.49%	97.14%

Plants that contains it

• Isodon rubescens

Cross-Links

• PubChem: 46906439
• LOTUS: LTS0260375
• wikiData: Q105207872