Urundeuvine E

ID: ALA4438688

PubChem CID: 155513164

Max Phase: Preclinical

Molecular Formula: C30H24O10

Molecular Weight: 544.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(O)cc1O)[C@H]1[C@H](c2ccc(O)cc2)c2cc(O)c(O)cc2[C@H](O)[C@]1(O)C(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C30H24O10/c31-16-5-1-14(2-6-16)25-20-12-23(35)24(36)13-21(20)29(39)30(40,28(38)15-3-7-17(32)8-4-15)26(25)27(37)19-10-9-18(33)11-22(19)34/h1-13,25-26,29,31-36,39-40H/t25-,26-,29+,30-/m1/s1

Standard InChI Key:  SAGAVEAZOJMRGU-SXBXJLEOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4438688

   ---

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: 544.51

Molecular Weight (Monoisotopic): 544.1369

AlogP: 3.21

#Rotatable Bonds: 5

Polar Surface Area: 195.98

Molecular Species: NEUTRAL

HBA: 10

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.43

CX Basic pKa: ┄

CX LogP: 3.96

CX LogD: 3.63

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: 0.79

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