rel-Squamocin

ID: ALA2228644

PubChem CID: 10100453

Max Phase: Preclinical

Molecular Formula: C37H66O7

Molecular Weight: 622.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC[C@H](O)CCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1

Standard InChI:  InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32+,33+,34+,35+,36+/m0/s1

Standard InChI Key:  DAEFUOXKPZLQMM-WGCJABNLSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2228644

   REL-SQUAMOCIN

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: 622.93

Molecular Weight (Monoisotopic): 622.4809

AlogP: 7.86

#Rotatable Bonds: 25

Polar Surface Area: 105.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.39

CX Basic pKa: ┄

CX LogP: 8.68

CX LogD: 8.68

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.07

Np Likeness Score: 1.82

References

1. Dang QL, Kim WK, Nguyen CM, Choi YH, Choi GJ, Jang KS, Park MS, Lim CH, Luu NH, Kim JC..  (2011)  Nematicidal and antifungal activities of annonaceous acetogenins from Annona squamosa against various plant pathogens.,  59  (20): [PMID:21910504] [10.1021/jf203017f]

Source

Source(1):

• Scientific Literature