(1S,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde

Details

• Internal ID: d6c34299-45e2-4094-8c47-d62914f2934e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1S,4aS,10aR)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carbaldehyde
• SMILES (Canonical): CC(=C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C=O)C
• SMILES (Isomeric): CC(=C)C1=CC2=C(CC1)[C@]3(CCC[C@]([C@@H]3CC2)(C)C=O)C
• InChI: InChI=1S/C20H28O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-13,18H,1,5-11H2,2-4H3/t18-,19+,20+/m0/s1
• InChI Key: NIEZTTVUVNKESL-XUVXKRRUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O
• Molecular Weight: 284.40 g/mol
• Exact Mass: 284.214015512 g/mol
• Topological Polar Surface Area (TPSA): 17.10 Ų
• XlogP: 4.70

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	99.48%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.21%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.62%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.71%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL1902	P62942	FK506-binding protein 1A	82.73%	97.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.23%	94.78%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.07%	95.50%

Plants that contains it

• Illicium angustisepalum

Cross-Links

• PubChem: 10850645
• LOTUS: LTS0136400
• wikiData: Q105179779