Citreoviridin

ID: ALA4456411

Chembl Id: CHEMBL4456411

Cas Number: 25425-12-1

PubChem CID: 6436023

Product Number: C139624

Max Phase: Preclinical

Molecular Formula: C23H30O6

Molecular Weight: 402.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(=O)oc(/C=C/C=C/C=C/C(C)=C/[C@]2(C)O[C@H](C)[C@](C)(O)[C@H]2O)c1C

Standard InChI:  InChI=1S/C23H30O6/c1-15(14-22(4)21(25)23(5,26)17(3)29-22)11-9-7-8-10-12-18-16(2)19(27-6)13-20(24)28-18/h7-14,17,21,25-26H,1-6H3/b8-7+,11-9+,12-10+,15-14+/t17-,21+,22+,23+/m1/s1

Standard InChI Key:  JLSVDPQAIKFBTO-OMCRQDLASA-N

Alternative Forms

1. Parent:

   

   ALA4456411

   Citreoviridin

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 402.49

Molecular Weight (Monoisotopic): 402.2042

AlogP: 3.32

#Rotatable Bonds: 6

Polar Surface Area: 89.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.60

CX Basic pKa: ┄

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: 2.10

References

1. Narang R, Kumar R, Kalra S, Nayak SK, Khatik GL, Kumar GN, Sudhakar K, Singh SK..  (2019)  Recent advancements in mechanistic studies and structure activity relationship of FoF1 ATP synthase inhibitor as antimicrobial agent.,  182  [PMID:31493745] [10.1016/j.ejmech.2019.111644]

2. Patel BA, D'Amico TL, Blagg BSJ..  (2020)  Natural products and other inhibitors of F₁F_O ATP synthase.,  207  [PMID:32942072] [10.1016/j.ejmech.2020.112779]

Source

Source(1):

• Scientific Literature