Isotaxin B

Details

• Internal ID: 84bc7c55-d96d-425e-b9c5-7123101b16f8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(1S,2S,3R,5S,8R,9R,10R)-9-acetyloxy-1,2,10-trihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C(C2(C)C)(CC1=O)O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)O
• SMILES (Isomeric): CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(CC1=O)O)O)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)O
• InChI: InChI=1S/C33H45NO8/c1-18-23(36)17-33(40)29(39)27-19(2)24(42-25(37)16-22(34(7)8)21-12-10-9-11-13-21)14-15-32(27,6)30(41-20(3)35)28(38)26(18)31(33,4)5/h9-13,22,24,27-30,38-40H,2,14-17H2,1,3-8H3/t22-,24+,27+,28-,29+,30+,32-,33-/m1/s1
• InChI Key: OHBWHOURHPCGFY-IMJFYWAGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₅NO₈
• Molecular Weight: 583.70 g/mol
• Exact Mass: 583.31451739 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.70

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
CHEMBL221	P23219	Cyclooxygenase-1	98.43%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.82%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.70%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.32%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.01%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.63%	91.19%
CHEMBL5028	O14672	ADAM10	88.12%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.61%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.55%	93.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.22%	96.47%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.81%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.63%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.73%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.51%	94.45%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.71%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.43%	99.23%

Plants that contains it

• Taxus baccata

Cross-Links

• PubChem: 21575021
• LOTUS: LTS0179246
• wikiData: Q104390215