Zlpmihavswbsmf-djfzvpldsa-

Details

• Internal ID: f4af6f72-b902-4cbe-8561-e073b418be7d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids
• IUPAC Name: [(3S,4aS)-5-acetyloxy-6,8,10-trihydroxy-7-(2-hydroxypropyl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-3-yl] acetate
• SMILES (Canonical): CC(CC1=C(C2=C(C(=C1O)OC(=O)C)C3(CC(CC(C3=C(C2=O)O)(C)C)OC(=O)C)C)O)O
• SMILES (Isomeric): CC(CC1=C(C2=C(C(=C1O)OC(=O)C)[C@]3(C[C@H](CC(C3=C(C2=O)O)(C)C)OC(=O)C)C)O)O
• InChI: InChI=1S/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1
• InChI Key: ZLPMIHAVSWBSMF-DJFZVPLDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₀O₉
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18898253 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 3.20

Synonyms

• InChI=1/C24H30O9/c1-10(25)7-14-17(28)15-16(21(18(14)29)33-12(3)27)24(6)9-13(32-11(2)26)8-23(4,5)22(24)20(31)19(15)30/h10,13,25,28-29,31H,7-9H2,1-6H3/t10?,13-,24+/m0/s1

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.32%	94.45%
CHEMBL2581	P07339	Cathepsin D	97.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.64%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.22%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	89.81%	96.38%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.64%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.31%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.20%	92.68%
CHEMBL1937	Q92769	Histone deacetylase 2	87.18%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.35%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.02%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.97%	97.25%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.29%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.05%	96.47%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.63%	82.69%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.94%	99.15%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.21%	94.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%

Plants that contains it

• Plectranthus xanthanthus

Cross-Links

• PubChem: 10863519
• LOTUS: LTS0085973
• wikiData: Q105379041