Vioxanthin

Details

• Internal ID: ddc5aaa2-48a3-4d87-8f63-419aa502cb57
• Taxonomy: Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones
• IUPAC Name: (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
• SMILES (Canonical): CC1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(CC(OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1
• SMILES (Isomeric): C[C@@H]1CC2=C(C(=C3C(=C2)C=C(C(=C3O)C4=C(C5=C(C6=C(C[C@H](OC6=O)C)C=C5C=C4OC)O)O)OC)O)C(=O)O1
• InChI: InChI=1S/C30H26O10/c1-11-5-13-7-15-9-17(37-3)23(27(33)19(15)25(31)21(13)29(35)39-11)24-18(38-4)10-16-8-14-6-12(2)40-30(36)22(14)26(32)20(16)28(24)34/h7-12,31-34H,5-6H2,1-4H3/t11-,12-/m1/s1
• InChI Key: CJKYODJTBJDEJI-VXGBXAGGSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₆O₁₀
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.15259702 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 6.30

Synonyms

• 15447-05-9
• Tf-26Vx
• CHEMBL1834754
• 9C67W47A7M
• NSC-729023
• (3R)-8-[(3R)-9,10-dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydrobenzo[g]isochromen-8-yl]-9,10-dihydroxy-7-methoxy-3-methyl-3,4-dihydrobenzo[g]isochromen-1-one
• (8,8'-Bi-1H-naphtho(2,3-c)pyran)-1,1'-dione, 3,3',4,4'-tetrahydro-9,9'10,10'-tetrahydroxy-7,7'-dimethoxy-3,3'-dimethyl-, (R-(R*,R*))-
• (R-(R*,R*))-3,3',4,4'-Tetrahydro-9,9'10,10'-tetrahydroxy-7,7'-dimethoxy-3,3'-dimethyl- (8,8'-bi-1H-naphtho(2,3-c)pyran)-1,1'-dione
• Antibiotic Tf26Vx
• UNII-9C67W47A7M
• (3R)-8-((3R)-9,10-DIHYDROXY-7-METHOXY-3-METHYL-1-OXO-3,4-DIHYDROBENZO(G)ISOCHROMEN-8-YL)-9,10-DIHYDROXY-7-METHOXY-3-METHYL-3,4-DIHYDROBENZO(G)ISOCHROMEN-1-ONE
• ANTIBIOTIC TF 26VX
• (P,R,R)-VIOXANTHIN
• DTXSID001017880
• BDBM50355088
• NSC729023
• NSC 729023
• J14.132A
• Q27272343
• (3R,3'R)-3,3',4,4'-TETRAHYDRO-9,9',10,10'-TETRAHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL-8,8'-BI(1H-NAPHTHO(2,3-C)PYRAN)-1,1'-DIONE
• (3R,3'R)-3,3'-DIMETHYL-7,7'-DIMETHOXY-9,9',10,10'-TETRAHYDROXY-3,3',4,4'-TETRAHYDRO-8,8'-BI(1H-NAPHTHO(2,3-C)PYRAN)-1,1'-DIONE
• (3R,3'R)-9,9',10,10'-TETRAHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL-3,3',4,4'-TETRAHYDRO-1H,1'H-8,8'-BIBENZO(G)ISOCHROMENE-1,1'-DIONE
• (8,8'-BI-1H-NAPHTHA(2,3-C)PYRAN)-1,1'-DIONE, 3,3',4,4'-TETRAHYDRO-9,9',10,10'-TETRAHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL-, (3R,3'R,8S)-
• (8,8'-BI-1H-NAPHTHO(2,3-C)PYRAN)-1,1'-DIONE, 3,3',4,4'-TETRAHYDRO-9,9',10,10'-TETRAHYDROXY-7,7'-DIMETHOXY-3,3'-DIMETHYL-, (3R,3'R)-
• [8,3-c]pyran-1,1'-dione, 3,3'4,4'-tetra~ hydro-9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-3,3'-dimethyl-, [R-(R*,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	99.17%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.99%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.68%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.72%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.14%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.90%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.90%	96.09%
CHEMBL2535	P11166	Glucose transporter	86.31%	98.75%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.78%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.26%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	84.44%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.16%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.99%	96.21%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	80.91%	96.00%

Plants that contains it

• Paepalanthus bromelioides

Cross-Links

• PubChem: 119072
• LOTUS: LTS0045092
• wikiData: Q27272343