Spiro[naphtho[1,8-de]-1,3-dioxin-2,2'(7'H)-naphth[2,3-b]oxirene]-6',7'-diol, 1'a,7'a-dihydro-, (1a'R,7'S,7a'R)-

Details

• Internal ID: c9e8decf-9596-4848-8873-2d2fea5adb9c
• Taxonomy: Benzenoids > Tetralins
• IUPAC Name: (1'aR,2'S,7'aR)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,7'-2,7a-dihydro-1aH-naphtho[2,3-b]oxirene]-2',3'-diol
• SMILES (Canonical): C1=CC2=C3C(=C1)OC4(C5C(O5)C(C6=C4C=CC=C6O)O)OC3=CC=C2
• SMILES (Isomeric): C1=CC2=C3C(=C1)OC4([C@H]5[C@H](O5)[C@H](C6=C4C=CC=C6O)O)OC3=CC=C2
• InChI: InChI=1S/C20H14O5/c21-12-7-3-6-11-16(12)17(22)18-19(23-18)20(11)24-13-8-1-4-10-5-2-9-14(25-20)15(10)13/h1-9,17-19,21-22H/t17-,18+,19+/m0/s1
• InChI Key: HDSAIJZBOBVWLA-IPMKNSEASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₄O₅
• Molecular Weight: 334.30 g/mol
• Exact Mass: 334.08412354 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 2.70

Synonyms

• Spiro[naphtho[1,8-de]-1,3-dioxin-2,2'(7'H)-naphth[2,3-b]oxirene]-6',7'-diol, 1'a,7'a-dihydro-, (1a'R,7'S,7a'R)-

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	98.46%	91.11%
CHEMBL240	Q12809	HERG	95.12%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.15%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	83.80%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	83.69%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.22%	83.57%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.97%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL3959	P16083	Quinone reductase 2	80.20%	89.49%

Plants that contains it

• Jatropha curcas

Cross-Links

• PubChem: 3010883
• LOTUS: LTS0126392
• wikiData: Q105026509