Eutypoid D

ID: ALA1669587

Chembl Id: CHEMBL1669587

Cas Number: 1260669-25-7

PubChem CID: 50993751

Max Phase: Preclinical

Molecular Formula: C17H14O5

Molecular Weight: 298.29

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Eutypoid D | Eutypoid D|CHEMBL1669587|CHEBI:70166|DTXSID201160291|BDBM50335915|Q27138508|3-(3,5-dihydroxyphenyl)-4-(4-hydroxybenzyl)furan-2(5H)-one|2(5H)-Furanone, 3-(3,5-dihydroxyphenyl)-4-[(4-hydroxyphenyl)methyl]-|1260669-25-7

Canonical SMILES:  O=C1OCC(Cc2ccc(O)cc2)=C1c1cc(O)cc(O)c1

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

Standard InChI Key:  QHJKSEDOBYAWIB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1669587

   EUTYPOID D

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: 8.80

CX Basic pKa: ┄

CX LogP: 3.12

CX LogD: 3.10

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.76

Np Likeness Score: 1.38

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