Divergolide B

ID: ALA4473032

PubChem CID: 53235716

Max Phase: Preclinical

Molecular Formula: C31H37NO7

Molecular Weight: 535.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC[C@H]1/C=C/[C@H](O)[C@H](C=C(C)C)OC(=O)/C(C)=C/CC(=O)Nc2cc(O)cc3c2O/C(=C\C(=O)CC1)C(C)=C3

Standard InChI:  InChI=1S/C31H37NO7/c1-6-21-8-10-23(33)17-27-20(5)14-22-15-24(34)16-25(30(22)38-27)32-29(36)12-7-19(4)31(37)39-28(13-18(2)3)26(35)11-9-21/h7,9,11,13-17,21,26,28,34-35H,6,8,10,12H2,1-5H3,(H,32,36)/b11-9+,19-7+,27-17-/t21-,26+,28+/m1/s1

Standard InChI Key:  GGEGLRHQJXGBSH-SHXLBUERSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4473032

   (5E,9S,10S,11E,13R,17Z)-13-ethyl-10,23-dihydroxy-6,19-dimethyl-9-(2-methylprop-1-enyl)-8,26-dioxa-2-azatricyclo[16.6.2.021,25]hexacosa-1(24),5,11,17,19,21(25),22-heptaene-3,7,16-trione

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: 535.64

Molecular Weight (Monoisotopic): 535.2570

AlogP: 5.53

#Rotatable Bonds: 2

Polar Surface Area: 122.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 5.25

CX LogD: 5.24

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.34

Np Likeness Score: 1.87

References

1. Hou XM, Wang CY, Gerwick WH, Shao CL..  (2019)  Marine natural products as potential anti-tubercular agents.,  165  [PMID:30685527] [10.1016/j.ejmech.2019.01.026]

Source

Source(1):

• Scientific Literature