ID: ALA2375777

Max Phase: Preclinical

Molecular Formula: C82H56O52

Molecular Weight: 1873.30

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)c2Oc2c(O)cc(cc2O)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/C82H56O52/c83-27-1-17(2-28(84)47(27)97)71(111)129-67-65-41(15-121-75(115)21-9-31(87)49(99)55(105)43(21)45-23(77(117)127-65)11-33(89)51(101)57(45)107)123-81-69(67)131-79(119)25-13-35(91)53(103)59(109)61(25)125-63-39(95)7-20(8-40(63)96)74(114)134-82-70(132-80(120)26-14-36(92)54(104)60(110)62(26)126-64-37(93)5-19(6-38(64)94)73(113)133-81)68(130-72(112)18-3-29(85)48(98)30(86)4-18)66-42(124-82)16-122-76(116)22-10-32(88)50(100)56(106)44(22)46-24(78(118)128-66)12-34(90)52(102)58(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

Standard InChI Key:  YPSRDTZNKOFIAJ-QHNYOMBNSA-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: 1873.30

Molecular Weight (Monoisotopic): 1872.1738

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