(4aS,4bR,7R,10aS)-7-ethenyl-1,1,4a,7,10a-pentamethyl-3,4,4b,5,9,10-hexahydrophenanthrene-2,6-dione

Details

• Internal ID: c4c3fa60-04c9-401b-a8ed-981dc2c43fd7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Colensane and clerodane diterpenoids
• IUPAC Name: (4aS,4bR,7R,10aS)-7-ethenyl-1,1,4a,7,10a-pentamethyl-3,4,4b,5,9,10-hexahydrophenanthrene-2,6-dione
• InChI: InChI=1S/C21H30O2/c1-7-19(4)13-14-8-11-21(6)18(2,3)16(22)9-10-20(21,5)15(14)12-17(19)23/h7,13,15H,1,8-12H2,2-6H3/t15-,19-,20+,21-/m1/s1
• InChI Key: GIDMTFDQSRGTMD-HUJKARHJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₀O₂
• Molecular Weight: 314.50 g/mol
• Exact Mass: 314.224580195 g/mol
• Topological Polar Surface Area (TPSA): 34.10 Ų
• XlogP: 3.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	90.98%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.19%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.57%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	88.18%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.80%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.76%	82.69%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.14%	85.30%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.71%	86.33%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	83.50%	80.96%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.60%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	80.60%	97.05%

Plants that contains it

• Croton lachnostachyus

Cross-Links

• PubChem: 163011396
• LOTUS: LTS0079172
• wikiData: Q104667616