ID: ALA2375778

Max Phase: Preclinical

Molecular Formula: C123H84O78

Molecular Weight: 2809.95

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]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]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)c2Oc2c(O)cc1cc2O

Standard InChI:  InChI=1S/C123H84O78/c124-40-1-25(2-41(125)70(40)143)106(166)193-100-97-61(22-181-112(172)31-13-48(132)75(148)84(157)64(31)67-34(115(175)190-97)16-51(135)78(151)87(67)160)186-121-103(100)196-118(178)37-19-54(138)81(154)90(163)93(37)184-59-11-29(7-46(130)73(59)146)110(170)200-122-104(101(194-107(167)26-3-42(126)71(144)43(127)4-26)98-62(187-122)23-182-113(173)32-14-49(133)76(149)85(158)65(32)68-35(116(176)191-98)17-52(136)79(152)88(68)161)197-119(179)38-20-55(139)82(155)91(164)94(38)185-60-12-30(8-47(131)74(60)147)111(171)201-123-105(198-120(180)39-21-56(140)83(156)92(165)95(39)189-96-57(141)9-28(10-58(96)142)109(169)199-121)102(195-108(168)27-5-44(128)72(145)45(129)6-27)99-63(188-123)24-183-114(174)33-15-50(134)77(150)86(159)66(33)69-36(117(177)192-99)18-53(137)80(153)89(69)162/h1-21,61-63,97-105,121-165H,22-24H2/t61-,62-,63-,97-,98-,99-,100+,101+,102+,103-,104-,105-,121+,122+,123+/m1/s1

Standard InChI Key:  DRLUTLAAIGZFCO-NSGUDPGQSA-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: 2809.95

Molecular Weight (Monoisotopic): 2808.2606

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