ID: ALA406635

Max Phase: Preclinical

Molecular Formula: C48H28O29

Molecular Weight: 1068.72

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1OC2C3OC(=O)c4cc(O)c(O)c(O)c4-c4c(O)c(O)c5oc(=O)c6c(c(O)c(O)c7oc(=O)c4c5c76)-c4c(cc(O)c(O)c4O)C(=O)CC3O[C@H](O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c1cc(O)c(O)c2O

Standard InChI:  InChI=1S/C48H28O29/c49-10-5-15-38(41-42(48(71)72-15)77-45(68)8-3-13(52)28(56)32(60)18(8)17-7(44(67)76-41)2-12(51)27(55)31(17)59)73-43(66)9-4-14(53)29(57)33(61)19(9)21-25-23-22-24(46(69)74-40(23)37(65)35(21)63)20(34(62)36(64)39(22)75-47(25)70)16-6(10)1-11(50)26(54)30(16)58/h1-4,15,38,41-42,48,50-65,71H,5H2/t15?,38?,41?,42?,48-/m0/s1

Standard InChI Key:  QFGKTHQDZTUCHS-UOFKNCNMSA-N

Molecule Features

Natural Product: No

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: 1068.72

Molecular Weight (Monoisotopic): 1068.0716

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Kashiwada Y, Nonaka G, Nishioka I, Ballas LM, Jiang JB, Janzen WP, Lee K.  (1992)  Tannins as selective inhibitors of protein kinase C,  2  (3): [10.1016/S0960-894X(01)81072-6]

Source

Source(1):

• Scientific Literature