ID: ALA444191

Max Phase: Preclinical

Molecular Formula: C28H24O15

Molecular Weight: 600.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)cc3)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/C28H24O15/c29-9-18-21(36)23(38)26(42-27(39)11-5-15(33)20(35)16(34)6-11)28(41-18)43-25-22(37)19-14(32)7-13(31)8-17(19)40-24(25)10-1-3-12(30)4-2-10/h1-8,18,21,23,26,28-36,38H,9H2/t18-,21-,23+,26-,28+/m1/s1

Standard InChI Key:  UWIQWJHBYRTKAL-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: 600.49

Molecular Weight (Monoisotopic): 600.1115

AlogP: 0.74

#Rotatable Bonds: 6

Polar Surface Area: 257.04

Molecular Species: ACID

HBA: 15

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 15

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.36

CX Basic pKa:

CX LogP: 1.74

CX LogD: 0.51

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.11

Np Likeness Score: 1.87

References

1. 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]

2. 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]

3. Kakumu A, Ninomiya M, Efdi M, Adfa M, Hayashi M, Tanaka K, Koketsu M..  (2014)  Phytochemical analysis and antileukemic activity of polyphenolic constituents of Toona sinensis.,  24  (17): [PMID:25074815] [10.1016/j.bmcl.2014.07.022]

Source

Source(1):

• Scientific Literature