(1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid

Details

• Internal ID: 42346913-662e-48d9-9412-c71bf933893c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: (1R,4aR,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
• SMILES (Canonical): CC1(CCC2C(=C1)CCC3C2(CCCC3(C)C(=O)O)C)C=C
• SMILES (Isomeric): C[C@@]1(CCC2C(=C1)CCC3[C@@]2(CCC[C@@]3(C)C(=O)O)C)C=C
• InChI: InChI=1S/C20H30O2/c1-5-18(2)12-9-15-14(13-18)7-8-16-19(15,3)10-6-11-20(16,4)17(21)22/h5,13,15-16H,1,6-12H2,2-4H3,(H,21,22)/t15?,16?,18-,19+,20+/m0/s1
• InChI Key: MHVJRKBZMUDEEV-SSYYCLFMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₂
• Molecular Weight: 302.50 g/mol
• Exact Mass: 302.224580195 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 5.50

Synonyms

• CHEMBL1397211
• SCHEMBL15588781
• SMR001215720

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	92.14%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.50%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.46%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.90%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.36%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.60%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.58%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.38%	95.89%

Plants that contains it

• Sagittaria sagittifolia

Cross-Links

• PubChem: 5316148
• NPASS: NPC183503
• ChEMBL: CHEMBL1397211