Eutypoid B

ID: ALA1669585

Chembl Id: CHEMBL1669585

Cas Number: 1260669-23-5

PubChem CID: 50993749

Max Phase: Preclinical

Molecular Formula: C17H14O4

Molecular Weight: 282.30

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Eutypoid B | Eutypoid B|CHEMBL1669585|CHEBI:70164|DTXSID101173124|BDBM50335913|Q27138506|4-(4-hydroxybenzyl)-3-(4-hydroxyphenyl)furan-2(5H)-one|2(5H)-Furanone, 3-(4-hydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-|1260669-23-5

Canonical SMILES:  O=C1OCC(Cc2ccc(O)cc2)=C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C17H14O4/c18-14-5-1-11(2-6-14)9-13-10-21-17(20)16(13)12-3-7-15(19)8-4-12/h1-8,18-19H,9-10H2

Standard InChI Key:  ULAOSFXVLZDDJW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1669585

   EUTYPOID B

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: 282.30

Molecular Weight (Monoisotopic): 282.0892

AlogP: 2.65

#Rotatable Bonds: 3

Polar Surface Area: 66.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.83

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.85

Np Likeness Score: 1.12

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