Ixocarpalactone A

ID: ALA5283264

Max Phase: Preclinical

Molecular Formula: C28H40O8

Molecular Weight: 504.62

Names and Identifiers

Canonical SMILES:  C[C@H]1C(=O)OC([C@@H](O)[C@](C)(O)[C@H]2[C@@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)[C@@H]1C

Standard InChI:  InChI=1S/C28H40O8/c1-12-13(2)24(33)35-21(12)23(32)27(5,34)22-17(29)11-16-14-10-20-28(36-20)19(31)7-6-18(30)26(28,4)15(14)8-9-25(16,22)3/h6-7,12-17,19-23,29,31-32,34H,8-11H2,1-5H3/t12-,13-,14-,15+,16+,17+,19+,20-,21?,22+,23-,25+,26+,27-,28-/m1/s1

Standard InChI Key:  PHBPDHFIJFLEGD-WQBNHZDUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283264

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 504.62

Molecular Weight (Monoisotopic): 504.2723

AlogP: 1.37

#Rotatable Bonds: 3

Polar Surface Area: 136.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.82

CX Basic pKa: ┄

CX LogP: 1.40

CX LogD: 1.40

Aromatic Rings: ┄

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: 3.62

References

1. Gomes AR, Varela CL, Tavares-da-Silva EJ, Roleira FMF..  (2020)  Epoxide containing molecules: A good or a bad drug design approach.,  201  [PMID:32526552] [10.1016/j.ejmech.2020.112327]

Source

Source(1):

• Scientific Literature