7-Ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one

Details

• Internal ID: 872571d6-df4d-4f43-8c0f-deb77583d27c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: 7-ethenyl-4,6-dihydroxy-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydrophenanthren-2-one
• SMILES (Canonical): CC1(C2CCC3=CC(C(CC3C2(C(CC1=O)O)C)O)(C)C=C)C
• SMILES (Isomeric): CC1(C2CCC3=CC(C(CC3C2(C(CC1=O)O)C)O)(C)C=C)C
• InChI: InChI=1S/C20H30O3/c1-6-19(4)11-12-7-8-14-18(2,3)15(21)10-17(23)20(14,5)13(12)9-16(19)22/h6,11,13-14,16-17,22-23H,1,7-10H2,2-5H3
• InChI Key: IPYRFKXBXYDQIC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₃
• Molecular Weight: 318.40 g/mol
• Exact Mass: 318.21949481 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90

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	92.52%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	91.27%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.35%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.71%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.97%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.83%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.58%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.23%	93.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.70%	92.94%

Plants that contains it

• Sapium haematospermum

Cross-Links

• PubChem: 85094219
• LOTUS: LTS0231679
• wikiData: Q105117594