ID: ALA451935

Max Phase: Preclinical

Molecular Formula: C48H36O31

Molecular Weight: 1108.79

Molecule Type: Small molecule

Representations

Synonyms (1): Elaeocarpusin
Synonyms from Alternative Forms(1):

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]3[C@H]1OC(=O)c1cc(O)c(O)c4c1C1C(O)(O4)[C@]4(O)C[C@@]5(C(=O)O[C@H]6C(O)CO[C@@]65O)[C@]1(CC4=O)C(=O)O[C@@H]32)c1cc(O)c(O)c(O)c1

Standard InChI:  InChI=1S/C48H36O31/c49-14-1-10(2-15(50)25(14)56)37(62)78-41-34-33-31(20(73-41)8-71-38(63)11-3-16(51)26(57)29(60)22(11)23-12(39(64)74-33)4-17(52)27(58)30(23)61)76-42(66)44-6-21(55)46(68,9-45(44)43(67)77-36-19(54)7-72-48(36,45)70)47(69)35(44)24-13(40(65)75-34)5-18(53)28(59)32(24)79-47/h1-5,19-20,31,33-36,41,49-54,56-61,68-70H,6-9H2/t19?,20-,31-,33+,34-,35?,36+,41+,44+,45-,46+,47?,48+/m1/s1

Standard InChI Key:  MRCVTOCCIUZECE-KMLGUNRISA-N

Molecule Features

Natural Product: Yes

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

Properties

Molecular Weight: 1108.79

Molecular Weight (Monoisotopic): 1108.1241

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