ID: ALA2368572

Max Phase: Preclinical

Molecular Formula: C82H60O51

Molecular Weight: 1861.33

Molecule Type: Unknown

Representations

Synonyms (1): Phillyraeoidin A
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2ccc(O)c(O)c2O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(Oc2cc3c(c(O)c2O)-c2c(cc(O)c(O)c2O)C(=O)OC[C@H]2O[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H](OC(=O)c4cc(O)c(O)c(O)c4)[C@@H]2OC3=O)c1)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C82H60O51/c83-31-2-1-28(52(98)60(31)106)79(119)131-70-67(128-72(112)22-5-34(86)54(100)35(87)6-22)65(48(19-121-71(111)21-3-32(84)53(99)33(85)4-21)124-82(70)133-77(117)26-13-42(94)58(104)43(95)14-26)126-75(115)27-15-44(96)59(105)46(16-27)123-47-18-30-51(64(110)62(47)108)50-29(17-45(97)61(107)63(50)109)78(118)122-20-49-66(127-80(30)120)68(129-73(113)23-7-36(88)55(101)37(89)8-23)69(130-74(114)24-9-38(90)56(102)39(91)10-24)81(125-49)132-76(116)25-11-40(92)57(103)41(93)12-25/h1-18,48-49,65-70,81-110H,19-20H2/t48-,49-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1

Standard InChI Key:  RMGGGTQRCVPJGN-YPYZQBFKSA-N

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

Properties

Molecular Weight: 1861.33

Molecular Weight (Monoisotopic): 1860.2101

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. Kashiwada Y, Nonaka G, Nishioka I, Chang JJ, Lee KH..  (1992)  Antitumor agents, 129. Tannins and related compounds as selective cytotoxic agents.,  55  (8): [PMID:1431932] [10.1021/np50086a002]

Source

Source(1):

• Scientific Literature