TANNIN analogue

ID: ALA406635

Chembl Id: CHEMBL406635

PubChem CID: 44460933

Max Phase: Preclinical

Molecular Formula: C48H28O29

Molecular Weight: 1068.72

Molecule Type: Small molecule

Names and Identifiers

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

Alternative Forms

1. Parent:

   

   ALA406635

   (53S)-6,7,8,11,12,23,24,27,28,29,40,41,42,45,46,47,53-heptadecahydroxy-14,21,33,36,51,54-hexaoxaundecacyclo[32.20.0.04,9.010,19.013,18.016,25.017,22.026,31.035,52.038,43.044,49]tetrapentaconta-4,6,8,10,12,16,18,22,24,26,28,30,38,40,42,44,46,48-octadecaene

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

Calculated 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