ID: ALA2375774

Max Phase: Preclinical

Molecular Formula: C68H50O44

Molecular Weight: 1571.10

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1O[C@@H]2O[C@@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@H]3[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2cc(cc(O)c2O)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H]2OC(=O)c2cc(O)c(O)c(O)c2Oc2c(O)cc1cc2O

Standard InChI:  InChI=1S/C68H50O44/c69-13-35-46(88)55(107-59(93)15-1-23(70)39(81)24(71)2-15)57-67(103-35)112-62(96)18-5-27(74)41(83)34(8-18)102-51-21(11-30(77)44(86)49(51)91)65(99)110-58-56(108-60(94)16-3-25(72)40(82)26(73)4-16)54-36(14-101-63(97)19-9-28(75)42(84)47(89)37(19)38-20(64(98)106-54)10-29(76)43(85)48(38)90)104-68(58)111-61(95)17-6-32(79)53(33(80)7-17)105-52-22(66(100)109-57)12-31(78)45(87)50(52)92/h1-12,35-36,46,54-58,67-92H,13-14H2/t35-,36-,46-,54-,55+,56+,57-,58-,67+,68+/m1/s1

Standard InChI Key:  PFUDAMHTVMSQNA-WXZXAZFGSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1571.10

Molecular Weight (Monoisotopic): 1570.1675

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. Orabi MA, Taniguchi S, Sakagami H, Yoshimura M, Yoshida T, Hatano T..  (2013)  Hydrolyzable tannins of tamaricaceous plants. V. Structures of monomeric-trimeric tannins and cytotoxicity of macrocyclic-type tannins isolated from Tamarix nilotica (1).,  76  (5): [PMID:23675651] [10.1021/np4001625]

Source

Source(1):

• Scientific Literature