Cassiaoccidentalin B

ID: ALA5276810

Max Phase: Preclinical

Molecular Formula: C27H28O14

Molecular Weight: 576.51

Names and Identifiers

Canonical SMILES:  C[C@@H]1O[C@@H](O[C@H]2C(=O)[C@@H](O)[C@H](C)O[C@@H]2c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H28O14/c1-8-20(33)23(36)26(41-27-24(37)22(35)19(32)9(2)39-27)25(38-8)18-14(31)7-16-17(21(18)34)13(30)6-15(40-16)10-3-4-11(28)12(29)5-10/h3-9,19-20,22,24-29,31-35,37H,1-2H3/t8-,9-,19-,20-,22+,24+,25+,26-,27-/m0/s1

Standard InChI Key:  WGIMZJFXUGTVFX-RUYCBFJTSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5276810

   ---

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: 576.51

Molecular Weight (Monoisotopic): 576.1479

AlogP: -0.12

#Rotatable Bonds: 4

Polar Surface Area: 236.81

Molecular Species: ACID

HBA: 14

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 14

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 6.13

CX Basic pKa: ┄

CX LogP: 0.58

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: 2.08

References

1. Dias Silva MJ, Simonet AM, Silva NC, Dias ALT, Vilegas W, Macías FA..  (2019)  Bioassay-Guided Isolation of Fungistatic Compounds from Mimosa caesalpiniifolia Leaves.,  82  (6.0): [PMID:31244146] [10.1021/acs.jnatprod.8b01025]

Source

Source(1):

• Scientific Literature