Phyllagallin T2

ID: ALA4522027

PubChem CID: 155542879

Max Phase: Preclinical

Molecular Formula: C116H80O74

Molecular Weight: 2657.84

Molecule Type: Unknown

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](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1Oc1cc2c(c(O)c1O)Oc1cc(cc(O)c1O)C(=O)O[C@@H]1O[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]1OC2=O)c1cc(O)c(O)c(Oc2c(C(=O)O[C@H]3C(O)O[C@@H]4COC(=O)c5cc(O)c(O)c(O)c5-c5c(cc(O)c(O)c5O)C(=O)O[C@H]4[C@@H]3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)c1

Standard InChI:  InChI=1S/C116H80O74/c117-37-1-23(2-38(118)65(37)133)100(156)183-94-91-56(20-171-105(161)28-11-45(125)70(138)79(147)59(28)62-31(108(164)180-91)14-48(128)73(141)82(62)150)177-114(170)97(94)186-111(167)34-17-51(131)76(144)85(153)88(34)174-53-9-26(7-43(123)68(53)136)103(159)189-115-98(95(184-101(157)24-3-39(119)66(134)40(120)4-24)92-57(178-115)21-172-106(162)29-12-46(126)71(139)80(148)60(29)63-32(109(165)181-92)15-49(129)74(142)83(63)151)187-112(168)35-18-52(132)77(145)86(154)89(35)176-55-19-36-90(87(155)78(55)146)175-54-10-27(8-44(124)69(54)137)104(160)190-116-99(188-113(36)169)96(185-102(158)25-5-41(121)67(135)42(122)6-25)93-58(179-116)22-173-107(163)30-13-47(127)72(140)81(149)61(30)64-33(110(166)182-93)16-50(130)75(143)84(64)152/h1-19,56-58,91-99,114-155,170H,20-22H2/t56-,57-,58-,91-,92-,93-,94+,95+,96+,97-,98-,99-,114?,115+,116+/m1/s1

Standard InChI Key:  CNUXVAAAAPNLJA-WWCJQXKLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522027

   ---

Molecule Features

Natural Product: No

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

Calculated Properties

Molecular Weight: 2657.84

Molecular Weight (Monoisotopic): 2656.2497

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 MAA, Orabi EA, Taniguchi S, Sakagami H, Yoshimura M, Amakura Y, Hatano T..  (2019)  Structures, NMR Spectroscopic Features, and Cytotoxic Properties of Oligomeric Hellinoyl (m-GO-m-GOG)-Type Ellagitannins from the Galls of Tamarix aphylla.,  82  (10): [PMID:31532650] [10.1021/acs.jnatprod.9b00073]

Source

Source(1):

• Scientific Literature