Abiesinol F

Details

• Internal ID: 20dfc2ed-2eb8-44e4-8009-4c321de2c524
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
• SMILES (Canonical): C1C(C(OC2=C1C(=CC3=C2C4(C(OC5=CC(=CC(=C54)O)O)C6=CC=C(C=C6)O)C(=O)O3)O)C7=CC=C(C=C7)O)O
• SMILES (Isomeric): C1[C@H]([C@H](OC2=C1C(=CC3=C2[C@@]4([C@H](OC5=CC(=CC(=C54)O)O)C6=CC=C(C=C6)O)C(=O)O3)O)C7=CC=C(C=C7)O)O
• InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)40-26)30(29(37)39-23)24-20(35)9-17(33)10-22(24)38-28(30)14-3-7-16(32)8-4-14/h1-10,12,21,26,28,31-36H,11H2/t21-,26-,28-,30+/m1/s1
• InChI Key: RNDNBGULZNCSNB-QCWIYXSRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₂O₁₀
• Molecular Weight: 542.50 g/mol
• Exact Mass: 542.12129689 g/mol
• Topological Polar Surface Area (TPSA): 166.00 Ų
• XlogP: 3.30

Synonyms

• 1190070-91-7
• larixinol
• (2R,2'R,3S,3'R)-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)spiro[2H-1-benzofuran-3,9'-3,4-dihydro-2H-furo[2,3-h]chromene]-8'-one
• AbiesinolF
• CHEMBL481072
• BDBM50539602
• AKOS040761303
• Spiro[benzofuran-3(2H),9'(8'H)-[2H]furo[2,3-h][1]benzopyran]-8'-one, 3',4'-dihydro-3',4,5',6-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2R,2'R,3S,3'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	99.29%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.32%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.89%	93.40%
CHEMBL2581	P07339	Cathepsin D	93.65%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.47%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.55%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.44%	89.00%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.43%	85.11%
CHEMBL2535	P11166	Glucose transporter	89.23%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.30%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.57%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.96%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.59%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	85.15%	91.49%
CHEMBL236	P41143	Delta opioid receptor	81.34%	99.35%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.30%	93.99%

Plants that contains it

• Abies sachalinensis
• Yucca schidigera

Cross-Links

• PubChem: 44559538
• LOTUS: LTS0049608
• wikiData: Q105241266