(-)-Sclerodin

Details

• Internal ID: 8991c6fa-e12c-4371-842e-17e72630318f
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (12S)-2,4-dihydroxy-8,12,13,13-tetramethyl-3,11-dioxatetracyclo[7.6.1.05,16.010,14]hexadeca-1,4,7,9(16),10(14)-pentaene-6,15-dione
• SMILES (Canonical): CC1C(C2=C(O1)C3=C4C(=C(OC(=C4C2=O)O)O)C(=O)C=C3C)(C)C
• SMILES (Isomeric): C[C@H]1C(C2=C(O1)C3=C4C(=C(OC(=C4C2=O)O)O)C(=O)C=C3C)(C)C
• InChI: InChI=1S/C18H16O6/c1-6-5-8(19)10-11-9(6)15-13(18(3,4)7(2)23-15)14(20)12(11)17(22)24-16(10)21/h5,7,21-22H,1-4H3/t7-/m0/s1
• InChI Key: QIVOASCJOOXKSK-ZETCQYMHSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₆
• Molecular Weight: 328.30 g/mol
• Exact Mass: 328.09468823 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 2.00

Synonyms

• (-)-sclerodin

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	96.46%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.54%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.00%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.89%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	87.95%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	87.77%	94.75%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.62%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.38%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.18%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.51%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.44%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 136825051
• LOTUS: LTS0130184
• wikiData: Q77378908