Miltipolone

Details

• Internal ID: 7d575f80-034f-4f24-9f64-400598ae51db
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tanshinones, isotanshinones, and derivatives
• IUPAC Name: (1R,9S,11S)-5-hydroxy-6,12,12-trimethyl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2,5,7-trien-4-one
• SMILES (Canonical): CC1=C(C(=O)C=C2C(=C1)C3CC4C2(CCCC4(C)C)CO3)O
• SMILES (Isomeric): CC1=C(C(=O)C=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)CO3)O
• InChI: InChI=1S/C19H24O3/c1-11-7-12-13(8-14(20)17(11)21)19-6-4-5-18(2,3)16(19)9-15(12)22-10-19/h7-8,15-16H,4-6,9-10H2,1-3H3,(H,20,21)/t15-,16-,19-/m0/s1
• InChI Key: QCERTNNJMAPQRG-BXWFABGCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.80

Synonyms

• 131086-61-8
• (1R,9S,11S)-5-hydroxy-6,12,12-trimethyl-17-oxatetracyclo[7.6.2.01,11.02,8]heptadeca-2,5,7-trien-4-one
• SCHEMBL6361463
• CHEMBL1761193
• AKOS040736016

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	99.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.26%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.70%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.60%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.52%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.36%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.27%	89.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.49%	92.94%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.36%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	86.12%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.26%	100.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.65%	95.64%
CHEMBL4530	P00488	Coagulation factor XIII	84.50%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.36%	93.40%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.22%	90.93%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.82%	85.11%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.45%	91.07%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.71%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.35%	99.23%

Plants that contains it

• Amentotaxus yunnanensis
• Artemisia siversiana
• Deguelia hatschbachii
• Delphinium cyphoplectrum
• Dioscorea communis
• Euphorbia retusa
• Hemionitis artax
• Salvia miltiorrhiza
• Salvia przewalskii
• Stauntonia obovatifoliola
• Uvaria klaineana
• Vicia sativa

Cross-Links

• PubChem: 10086184
• NPASS: NPC210216
• ChEMBL: CHEMBL1761193
• LOTUS: LTS0044398
• wikiData: Q105218193