[(4R,5S,5aR,8S,9aR,10R,10aS)-5-acetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] acetate

Details

• Internal ID: e00dbcfa-60e9-42e2-b849-5798f3bc12c5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Taxanes and derivatives
• IUPAC Name: [(4R,5S,5aR,8S,9aR,10R,10aS)-5-acetyloxy-4,8-dihydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[f]azulen-10-yl] acetate
• SMILES (Canonical): CC1=C2C(C(C3(CCC(C(=C)C3C(C2(CC1=O)C(C)(C)O)OC(=O)C)O)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@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)O
• InChI: InChI=1S/C24H34O8/c1-11-15(27)8-9-23(7)18(11)20(31-13(3)25)24(22(5,6)30)10-16(28)12(2)17(24)19(29)21(23)32-14(4)26/h15,18-21,27,29-30H,1,8-10H2,2-7H3/t15-,18-,19+,20+,21+,23+,24-/m0/s1
• InChI Key: VMCISURPPYIOPJ-SXRPXPHNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₄O₈
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.22536804 g/mol
• Topological Polar Surface Area (TPSA): 130.00 Ų
• XlogP: -0.20

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	93.99%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.27%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.01%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.44%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.19%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	89.57%	93.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.03%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.37%	97.47%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.93%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.47%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	83.13%	91.19%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.83%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	82.16%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.95%	93.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.85%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	81.50%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.49%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.27%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.93%	96.77%
CHEMBL1871	P10275	Androgen Receptor	80.55%	96.43%

Plants that contains it

• Taxus cuspidata

Cross-Links

• PubChem: 5321645
• NPASS: NPC11772