Stemphone

ID: ALA2288178

Chembl Id: CHEMBL2288178

Cas Number: 54854-92-1

PubChem CID: 6441692

Max Phase: Preclinical

Molecular Formula: C30H42O8

Molecular Weight: 530.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C=C(\C)[C@@H](OC(C)=O)[C@@H](C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(C)O)CC[C@]4(C)[C@H]3[C@@H]2O)C1=O

Standard InChI:  InChI=1S/C30H42O8/c1-9-15(2)25(36-17(4)31)16(3)18-14-19(32)22-24(34)27-29(7)12-10-20(28(5,6)35)37-21(29)11-13-30(27,8)38-26(22)23(18)33/h9,14,16,20-21,24-25,27,34-35H,10-13H2,1-8H3/b15-9+/t16-,20+,21+,24+,25+,27+,29-,30+/m0/s1

Standard InChI Key:  CGFWCZMBHASRBJ-CCZFOCGKSA-N

Alternative Forms

1. Parent:

   

   ALA2288178

   STEMPHONE

Molecule Features

Natural Product: No

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: 530.66

Molecular Weight (Monoisotopic): 530.2880

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 119.36

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.76

CX Basic pKa: ┄

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: ┄

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: 2.39

References

1. LIM C, MIYAGAWA H, AKAMATSU M, NAKAGAWA Y, UENO T.  (1998)  Structures and Biological Activities of Phytotoxins Produced by the Plant Pathogenic Fungus Bipolaris cynodontis cynA,  23  (3): [10.1584/jpestics.23.281]

2. LIM C, UENO H, MIYOSHI H, MIYAGAWA H, IWAMURA H, UENO T.  (1996)  Phytotoxic Compounds Cochlioquinones Are Inhibitors of Mitochondrial NADH-Ubiquinone Reductase,  21  (2): [10.1584/jpestics.21.213]

3. Velnati S, Ruffo E, Massarotti A, Talmon M, Varma KSS, Gesu A, Fresu LG, Snow AL, Bertoni A, Capello D, Tron GC, Graziani A, Baldanzi G..  (2019)  Identification of a novel DGKα inhibitor for XLP-1 therapy by virtual screening.,  164  [PMID:30611057] [10.1016/j.ejmech.2018.12.061]

Source

Source(1):

• Scientific Literature