15-Deacetylsergeolide

Details

• Internal ID: 6c9c5997-3078-41da-9e34-961f499fead5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: methyl 3,4,10-trihydroxy-1,16-dimethyl-11,19-dioxo-6,12,20-trioxahexacyclo[13.7.0.02,8.05,9.08,13.017,21]docosa-17,21-diene-5-carboxylate
• InChI: InChI=1S/C23H26O10/c1-8-9-4-13(24)32-11(9)6-21(2)10(8)5-12-22-7-31-23(20(29)30-3,18(27)14(25)16(21)22)17(22)15(26)19(28)33-12/h4,6,8,10,12,14-18,25-27H,5,7H2,1-3H3
• InChI Key: NPWJHTWCKHUSAM-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₀
• Molecular Weight: 462.40 g/mol
• Exact Mass: 462.15259702 g/mol
• Topological Polar Surface Area (TPSA): 149.00 Ų
• XlogP: -0.10

Synonyms

• 95732-45-9
• NSC364170
• NSC-364170
• SERGEOLIDE,DESACETYL
• Neuro_000204
• CHEMBL1978544
• SERGEOLIDE, 15-DEACETYL
• DTXSID40914834
• NSC364381
• NSC-364381
• 3,10H-furo[3,4-c]furo[2',3':6,7]naphtho[2,3-b]pyran-3(3aH)-carboxylic acid, 4,5,6a,7,7a,8,12a,13-octahydro-4,14,15-trihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, [3S-(3.alpha.,3a.alpha.,4.alpha.,6a.alpha.,7a.beta.,8.beta.,12a.alpha.,13.alpha.,13aS*,14S*,15R*)]
• 3,13-Ethano-1H,10H-furo(3,4-c)furo(2',3':6,7)naphtho(2,3-b)pyran-3(3aH)-carboxylic acid, 4,5,6a,7,7a,8,12a,13-octahydro-4,14,15-trihydroxy-8,12a-dimethyl-5,10-dioxo-, methyl ester, (3R-(3alpha,3aalpha,4alpha,6aalpha,7abeta,8beta,12aalpha,13alpha,13aS*,14S*,15R*))-
• Methyl 1,2,4-trihydroxy-8,12a-dimethyl-5,10-dioxo-1,4,5,6a,7,7a,8,10,12a,12b-decahydro-2H-3,12c-(epoxymethano)furo[2',3':6,7]phenanthro[10,1-bc]pyran-3(3aH)-carboxylate

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.19%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.90%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.24%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.38%	99.23%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.44%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.61%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.23%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.54%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.17%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.49%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.31%	91.07%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.77%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.09%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.94%	85.30%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.31%	97.28%

Plants that contains it

• Picrolemma sprucei

Cross-Links

• PubChem: 125729
• LOTUS: LTS0085802
• wikiData: Q82885671