Eutypoid E

ID: ALA1669588

Chembl Id: CHEMBL1669588

Cas Number: 1260669-26-8

PubChem CID: 50993752

Max Phase: Preclinical

Molecular Formula: C17H14O6

Molecular Weight: 314.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Eutypoid E | Eutypoid E|CHEMBL1669588|CHEBI:70167|DTXSID401148718|BDBM50335916|Q27138509|4-(3,4-dihydroxybenzyl)-3-(3,5-dihydroxyphenyl)furan-2(5H)-one|2(5H)-Furanone, 3-(3,5-dihydroxyphenyl)-4-[(3,4-dihydroxyphenyl)methyl]-|1260669-26-8

Canonical SMILES:  O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1cc(O)cc(O)c1

Standard InChI:  InChI=1S/C17H14O6/c18-12-5-10(6-13(19)7-12)16-11(8-23-17(16)22)3-9-1-2-14(20)15(21)4-9/h1-2,4-7,18-21H,3,8H2

Standard InChI Key:  BMROQCPWMNUZGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1669588

   EUTYPOID E

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

Calculated Properties

Molecular Weight: 314.29

Molecular Weight (Monoisotopic): 314.0790

AlogP: 2.06

#Rotatable Bonds: 3

Polar Surface Area: 107.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.74

CX Basic pKa: ┄

CX LogP: 2.81

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.51

Np Likeness Score: 1.58

References

1. Schulz D, Ohlendorf B, Zinecker H, Schmaljohann R, Imhoff JF..  (2011)  Eutypoids B-E produced by a Penicillium sp. strain from the North Sea.,  74  (1): [PMID:21126094] [10.1021/np100633k]

Source

Source(1):

• Scientific Literature