Eutypoid C

ID: ALA1669586

Chembl Id: CHEMBL1669586

Cas Number: 1260669-24-6

PubChem CID: 50993750

Max Phase: Preclinical

Molecular Formula: C17H14O5

Molecular Weight: 298.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Eutypoid C | Eutypoid C|CHEMBL1669586|CHEBI:70165|DTXSID001160114|BDBM50335914|Q27138507|4-(3,4-dihydroxybenzyl)-3-(4-hydroxyphenyl)furan-2(5H)-one|2(5H)-Furanone, 4-[(3,4-dihydroxyphenyl)methyl]-3-(4-hydroxyphenyl)-|1260669-24-6

Canonical SMILES:  O=C1OCC(Cc2ccc(O)c(O)c2)=C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C17H14O5/c18-13-4-2-11(3-5-13)16-12(9-22-17(16)21)7-10-1-6-14(19)15(20)8-10/h1-6,8,18-20H,7,9H2

Standard InChI Key:  BIFVRZJCZAIDEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1669586

   EUTYPOID C

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: 298.29

Molecular Weight (Monoisotopic): 298.0841

AlogP: 2.36

#Rotatable Bonds: 3

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.78

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.60

Np Likeness Score: 1.44

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