1-Dehydroxybaccatin IV

Details

• Internal ID: cb1023fe-aa94-4f13-a355-0f267cb16c3a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,12-pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
• SMILES (Canonical): CC1=C2C(C(C3(C(CC4C(C3C(C(C2(C)C)CC1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H44O13/c1-14-22(40-15(2)33)11-21-26(42-17(4)35)28-31(10,23(41-16(3)34)12-24-32(28,13-39-24)45-20(7)38)29(44-19(6)37)27(43-18(5)36)25(14)30(21,8)9/h21-24,26-29H,11-13H2,1-10H3/t21-,22-,23-,24+,26+,27+,28-,29-,31+,32-/m0/s1
• InChI Key: GHSKUVKACGPNGN-CZYGJQDOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₄O₁₃
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.27819145 g/mol
• Topological Polar Surface Area (TPSA): 167.00 Ų
• XlogP: 1.70

Synonyms

• 57672-78-3
• [(1R,2R,3R,4S,7R,9S,10S,11R,12R,15S)-2,4,9,11,12-Pentaacetyloxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-15-yl] acetate
• HY-N7483
• AKOS040760881
• CS-0129913

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	97.86%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.51%	94.45%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	90.23%	81.11%
CHEMBL340	P08684	Cytochrome P450 3A4	89.11%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.88%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.22%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.82%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.78%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%
CHEMBL5028	O14672	ADAM10	81.64%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.25%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.03%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.17%	97.14%

Plants that contains it

• Cratoxylum sumatranum
• Taxus baccata

Cross-Links

• PubChem: 21679297
• LOTUS: LTS0100146
• wikiData: Q105246112