Lobophorol C

ID: ALA3590506

Chembl Id: CHEMBL3590506

PubChem CID: 122181666

Max Phase: Preclinical

Molecular Formula: C19H30O3

Molecular Weight: 306.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCc1cc(O)cc(O)c1C(C)=O

Standard InChI:  InChI=1S/C19H30O3/c1-3-4-5-6-7-8-9-10-11-12-16-13-17(21)14-18(22)19(16)15(2)20/h13-14,21-22H,3-12H2,1-2H3

Standard InChI Key:  GBKPEEONRMUYJY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3590506

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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: 306.45

Molecular Weight (Monoisotopic): 306.2195

AlogP: 5.37

#Rotatable Bonds: 11

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.98

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.43

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.43

Np Likeness Score: 1.07

References

1. Gutiérrez-Cepeda A, Fernández JJ, Norte M, Montalvão S, Tammela P, Souto ML..  (2015)  Acetate-Derived Metabolites from the Brown Alga Lobophora variegata.,  78  (7): [PMID:26126835] [10.1021/acs.jnatprod.5b00415]

2. Gény C, Rivière G, Bignon J, Birlirakis N, Guittet E, Awang K, Litaudon M, Roussi F, Dumontet V..  (2016)  Anacardic Acids from Knema hookeriana as Modulators of Bcl-xL/Bak and Mcl-1/Bid Interactions.,  79  (4): [PMID:27008174] [10.1021/acs.jnatprod.5b00915]

Source

Source(1):

• Scientific Literature