ID: ALA459260

Max Phase: Preclinical

Molecular Formula: C28H24O16

Molecular Weight: 616.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C28H24O16/c29-8-18-21(37)23(39)26(43-27(40)10-4-15(34)20(36)16(35)5-10)28(42-18)44-25-22(38)19-14(33)6-11(30)7-17(19)41-24(25)9-1-2-12(31)13(32)3-9/h1-7,18,21,23,26,28-37,39H,8H2/t18-,21-,23+,26-,28+/m1/s1

Standard InChI Key:  PXGWEUQZDRUMRE-KQOASZHBSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 616.48

Molecular Weight (Monoisotopic): 616.1064

AlogP: 0.44

#Rotatable Bonds: 6

Polar Surface Area: 277.27

Molecular Species: ACID

HBA: 16

HBD: 10

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 1.44

CX LogD: 0.21

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.10

Np Likeness Score: 1.94

References

1. Hayashi T, Sawa K, Kawasaki M, Arisawa M, Shimizu M, Morita N..  (1988)  Inhibition of cow's milk xanthine oxidase by flavonoids.,  51  (2): [PMID:3379415] [10.1021/np50056a030]

2. Calis I, Kuruüzüm A, Demirezer LO, Sticher O, Ganci W, Rüedi P..  (1999)  Phenylvaleric acid and flavonoid glycosides from Polygonum salicifolium.,  62  (8): [PMID:10479312] [10.1021/np9900674]

3. Kameda K, Takaku T, Okuda H, Kimura Y, Okuda T, Hatano T, Agata I, Arichi S..  (1987)  Inhibitory effects of various flavonoids isolated from leaves of persimmon on angiotensin-converting enzyme activity.,  50  (4): [PMID:3430165] [10.1021/np50052a017]

4. Luyen BT, Tai BH, Thao NP, Eun KJ, Cha JY, Xin MJ, Lee YM, Kim YH..  (2014)  Anti-inflammatory components of Euphorbia humifusa Willd.,  24  (8): [PMID:24679441] [10.1016/j.bmcl.2014.03.014]

5. Kato K, Ninomiya M, Tanaka K, Koketsu M..  (2016)  Effects of Functional Groups and Sugar Composition of Quercetin Derivatives on Their Radical Scavenging Properties.,  79  (7): [PMID:27314621] [10.1021/acs.jnatprod.6b00274]

Source

Source(1):

• Scientific Literature