TANNIN analogue

ID: ALA3215316

Chembl Id: CHEMBL3215316

PubChem CID: 90664031

Max Phase: Preclinical

Molecular Formula: C164H106O104

Molecular Weight: 3740.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]2[C@@H]2OC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]12)c1cc(O)c(O)c(Oc2c(O)c(O)c(O)c3c2C(=O)O[C@H]2[C@@H]4OC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@@H]4[C@H](OC(=O)c4cc(O)c(O)c(Oc5c(O)c(O)c(O)c6c5C(=O)O[C@H]5[C@@H]7OC(=O)c8cc(O)c(O)c(O)c8-c8c(cc(O)c(O)c8O)C(=O)O[C@@H]7[C@H](OC(=O)c7cc(O)c(O)c(Oc8c(O)c(O)c(O)c9c8C(=O)O[C@H]8[C@@H]%10OC(=O)c%11cc(O)c(O)c(O)c%11-c%11c(cc(O)c(O)c%11O)C(=O)O[C@@H]%10[C@H](OC(=O)c%10cc(O)c(O)c(O)c%10)O[C@H]8COC(=O)c8cc(O)c(O)c(O)c8-9)c7)O[C@H]5COC(=O)c5cc(O)c(O)c(O)c5-6)c4)O[C@H]2COC(=O)c2cc(O)c(O)c(O)c2-3)c1

Standard InChI:  InChI=1S/C164H106O104/c165-43-1-26(2-44(166)87(43)183)141(222)265-161-138-134(258-151(232)36-15-54(176)94(190)107(203)71(36)75-40(155(236)262-138)19-58(180)98(194)111(75)207)127-65(250-161)23-243-146(227)31-10-49(171)101(197)114(210)78(31)81-84(158(239)254-127)130(123(219)120(216)117(81)213)247-62-7-28(4-46(168)89(62)185)143(224)267-163-140-136(260-153(234)38-17-56(178)96(192)109(205)73(38)77-42(157(238)264-140)21-60(182)100(196)113(77)209)129-67(252-163)25-245-148(229)33-12-51(173)103(199)116(212)80(33)83-86(160(241)256-129)132(125(221)122(218)119(83)215)248-63-8-29(5-47(169)90(63)186)144(225)268-164-139-135(259-152(233)37-16-55(177)95(191)108(204)72(37)76-41(156(237)263-139)20-59(181)99(195)112(76)208)128-66(251-164)24-244-147(228)32-11-50(172)102(198)115(211)79(32)82-85(159(240)255-128)131(124(220)121(217)118(82)214)246-61-6-27(3-45(167)88(61)184)142(223)266-162-137-133(257-150(231)35-14-53(175)93(189)106(202)70(35)74-39(154(235)261-137)18-57(179)97(193)110(74)206)126-64(249-162)22-242-145(226)30-9-48(170)91(187)104(200)68(30)69-34(149(230)253-126)13-52(174)92(188)105(69)201/h1-21,64-67,126-129,133-140,161-221H,22-25H2/t64-,65-,66-,67-,126+,127+,128+,129+,133-,134-,135-,136-,137-,138-,139-,140-,161-,162-,163-,164-/m0/s1

Standard InChI Key:  WZQCGDLPTFKQNG-KXIZFIPZSA-N

Alternative Forms

1. Parent:

   

   ALA3215316

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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: 3740.55

Molecular Weight (Monoisotopic): 3738.3006

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HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

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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