Urundeuvine D

ID: ALA4462944

PubChem CID: 155529581

Max Phase: Preclinical

Molecular Formula: C30H22O9

Molecular Weight: 526.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1c2ccc(O)cc2OC2c3cc(O)c(O)cc3[C@@H](c3ccc(O)cc3)[C@@H](C(=O)c3ccc(O)cc3O)C12

Standard InChI:  InChI=1S/C30H22O9/c31-14-3-1-13(2-4-14)25-19-11-22(35)23(36)12-20(19)30-27(29(38)18-8-6-16(33)10-24(18)39-30)26(25)28(37)17-7-5-15(32)9-21(17)34/h1-12,25-27,30-36H/t25-,26-,27?,30?/m1/s1

Standard InChI Key:  JOBIOJZSQZPGIK-XCMBPIBYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4462944

   ---

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: 526.50

Molecular Weight (Monoisotopic): 526.1264

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 164.75

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.50

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.62

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: 1.15

References

1. Menezes JCJMDS, Diederich MF..  (2019)  Natural dimers of coumarin, chalcones, and resveratrol and the link between structure and pharmacology.,  182  [PMID:31494471] [10.1016/j.ejmech.2019.111637]

Source

Source(1):

• Scientific Literature