phytocassane D

Details

• Internal ID: e4c9759b-0d12-4306-b5d2-1ce8815e06f3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Isocopalane and spongiane diterpenoids
• IUPAC Name: (2S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione
• SMILES (Canonical): CC1C2CCC3C(C(C(=O)CC3(C2C(=O)C=C1C=C)C)O)(C)C
• SMILES (Isomeric): C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2C(=O)C=C1C=C)(CC(=O)[C@H](C3(C)C)O)C
• InChI: InChI=1S/C20H28O3/c1-6-12-9-14(21)17-13(11(12)2)7-8-16-19(3,4)18(23)15(22)10-20(16,17)5/h6,9,11,13,16-18,23H,1,7-8,10H2,2-5H3/t11-,13-,16-,17+,18-,20-/m1/s1
• InChI Key: DGUIKAVSMBLZCL-MKSLXUROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₃
• Molecular Weight: 316.40 g/mol
• Exact Mass: 316.20384475 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 3.30

Synonyms

• 166547-24-6
• (-)-Phytocassane D
• (2S,4aR,4bR,8S,8aR,10aS)-7-Ethenyl-1,4a,4b,8,8a,9,10,10a-octahydro-2-hydroxy-1,1,4a,8-tetramethyl-3,5(2H,4H)-phenanthrenedione
• 53N63V5GQA
• CHEBI:72669
• DTXSID901103533
• (2S,4aR,4bR,8S,8aR,10aS)-2-hydroxy-1,1,4a,8-tetramethyl-7-vinyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione
• (2S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-1,4a,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5(2H,4H)-dione
• (2S,4aR,4bR,8S,8aR,10aS)-7-ethenyl-2-hydroxy-1,1,4a,8-tetramethyl-2,4,4b,8,8a,9,10,10a-octahydrophenanthrene-3,5-dione
• (3alpha,5beta,8alpha,9beta,10alpha,14beta)-3-hydroxy-14-methyl-13-vinylpodocarp-12-ene-2,11-dione
• 3,5(2H,4H)-Phenanthrenedione, 7-ethenyl-1,4a,4b,8,8a,9,10,10a-octahydro-2-hydroxy-1,1,4a,8-tetramethyl-, (2S,4aR,4bR,8S,8aR,10aS)-
• 3alpha-hydroxy-14beta-methyl-13-vinyl-5beta,8alpha,9beta,10alpha-podocarp-12-ene-2,11-dione

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	95.59%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.16%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.32%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	89.23%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.19%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	87.26%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.91%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.51%	96.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.29%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.24%	95.89%
CHEMBL4530	P00488	Coagulation factor XIII	81.07%	96.00%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 11278519
• LOTUS: LTS0082852
• wikiData: Q27140061