(2S,2'R,3R,3'R)-3',5,5',7,7'-pentahydroxy-2,2'-bis(4-hydroxyphenyl)-3,8'-bichroman-4,4'-dione

ID: ALA504319

Cas Number: 14736-58-4

PubChem CID: 161087

Max Phase: Preclinical

Molecular Formula: C30H22O11

Molecular Weight: 558.50

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1c1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O

Standard InChI:  InChI=1S/C30H22O11/c31-14-5-1-12(2-6-14)28-24(25(37)21-17(34)9-16(33)10-20(21)40-28)22-18(35)11-19(36)23-26(38)27(39)29(41-30(22)23)13-3-7-15(32)8-4-13/h1-11,24,27-29,31-36,39H/t24-,27-,28+,29+/m0/s1

Standard InChI Key:  AFDANKUHSLVEBJ-BENTYHEHSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

Associated Targets(Human)

Raji (5516 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Porphyromonas gingivalis (651 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus sobrinus (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: YesOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 558.50Molecular Weight (Monoisotopic): 558.1162AlogP: 3.70#Rotatable Bonds: 3
Polar Surface Area: 194.21Molecular Species: NEUTRALHBA: 11HBD: 7
#RO5 Violations: 3HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 3
CX Acidic pKa: 7.33CX Basic pKa: CX LogP: 4.66CX LogD: 4.27
Aromatic Rings: 4Heavy Atoms: 41QED Weighted: 0.19Np Likeness Score: 1.83

References

1. Ito C, Itoigawa M, Miyamoto Y, Rao KS, Takayasu J, Okuda Y, Mukainaka T, Tokuda H, Nishino H, Furukawa H..  (1999)  A new biflavonoid from Calophyllum panciflorum with antitumor-promoting activity.,  62  (12): [PMID:10654415] [10.1021/np990065j]
2. Hioki Y,Onwona-Agyeman S,Kakumu Y,Hattori H,Yamauchi K,Mitsunaga T.  (2020)  Garcinoic Acids and a Benzophenone Derivative from the Seeds of Garcinia kola and Their Antibacterial Activities against Oral Bacterial Pathogenic Organisms.,  83  (7): [PMID:32644811] [10.1021/acs.jnatprod.9b01045]

Source