Paratrimerin U

ID: ALA4855058

PubChem CID: 164617963

Max Phase: Preclinical

Molecular Formula: C50H60O24

Molecular Weight: 1045.01

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C[C@H](c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@](C)(/C=C/c2cc3ccc(=O)oc3cc2O[C@@H]2O[C@H](COC3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CC1

Standard InChI:  InChI=1S/C50H60O24/c1-20-7-9-50(2,10-8-23-12-21-3-5-34(53)69-28(21)14-30(23)71-48-44(63)40(59)38(57)32(73-48)18-67-46-42(61)36(55)26(51)16-65-46)25(11-20)24-13-22-4-6-35(54)70-29(22)15-31(24)72-49-45(64)41(60)39(58)33(74-49)19-68-47-43(62)37(56)27(52)17-66-47/h3-6,8,10-15,25-27,32-33,36-49,51-52,55-64H,7,9,16-19H2,1-2H3/b10-8+/t25-,26-,27-,32-,33-,36+,37+,38-,39-,40+,41+,42-,43-,44-,45-,46?,47?,48-,49-,50+/m1/s1

Standard InChI Key:  LTGVRRPLAAGTNK-JJKVUQDSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4855058

   ---

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: 1045.01

Molecular Weight (Monoisotopic): 1044.3475

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. Quan KT, Park HB, Yuk H, Lee SJ, Na M..  (2021)  Paratrimerins J-Y, Dimeric Coumarins Isolated from the Stems of Paramignya trimera.,  84  (2.0): [PMID:33464899] [10.1021/acs.jnatprod.0c00978]

Source

Source(1):

• Scientific Literature