taxuyunnanin C

Details

• Internal ID: c699fc41-c531-477d-bd11-71c77b19d02a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
• SMILES (Canonical): CC1=C2C(CC3(CCC(C(=C)C3C(C(C2(C)C)C(C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H](C[C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)[C@H](C1)OC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C
• InChI: InChI=1S/C28H40O8/c1-14-12-21(34-17(4)30)25-26(36-19(6)32)24-15(2)20(33-16(3)29)10-11-28(24,9)13-22(35-18(5)31)23(14)27(25,7)8/h20-22,24-26H,2,10-13H2,1,3-9H3/t20-,21-,22-,24-,25-,26-,28-/m0/s1
• InChI Key: KFFHSFCOKCGBBW-VCPDXWRASA-N
• Popularity: 17 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₈
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.27231823 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 3.10

Synonyms

• CHEBI:15208
• Taxuynnanine C
• Taxuyunnanine C
• CHEMBL436993
• Q27109022
• taxa-4(20),11-diene-2alpha,5alpha,10beta,14beta-tetrayl tetraacetate
• [(1S,2S,3S,5S,8S,10S,14S)-2,10,14-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.06%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	88.81%	94.75%
CHEMBL340	P08684	Cytochrome P450 3A4	86.97%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.49%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.63%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.49%	97.09%
CHEMBL2581	P07339	Cathepsin D	82.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.28%	91.11%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.20%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Taxus cuspidata
• Taxus wallichiana
• Taxus wallichiana var. chinensis

Cross-Links

• PubChem: 5321771
• NPASS: NPC102996
• ChEMBL: CHEMBL436993
• LOTUS: LTS0031329
• wikiData: Q27109022