Divergolide C

ID: ALA4515489

PubChem CID: 53235717

Max Phase: Preclinical

Molecular Formula: C31H35NO8

Molecular Weight: 549.62

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@@]2(C)C=CC(=O)Nc3c2c(O)c2c(c(O)c(C)cc2c3O)C(=O)CC1

Standard InChI:  InChI=1S/C31H35NO8/c1-6-17-7-9-19(33)21(13-15(2)3)40-30(39)31(5)12-11-22(35)32-26-25(31)29(38)23-18(28(26)37)14-16(4)27(36)24(23)20(34)10-8-17/h7,9,11-14,17,19,21,33,36-38H,6,8,10H2,1-5H3,(H,32,35)/b9-7+/t17-,19-,21-,31-/m0/s1

Standard InChI Key:  CCFSPNORXJJQIM-BEZKPOEZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515489

   (9R,10E,12S,13S,16S)-9-ethyl-4,12,23,25-tetrahydroxy-3,16-dimethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(24),2,4,10,17,21(25),22-heptaene-6,15,19-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: 549.62

Molecular Weight (Monoisotopic): 549.2363

AlogP: 4.83

#Rotatable Bonds: 2

Polar Surface Area: 153.39

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.17

CX Basic pKa: ┄

CX LogP: 5.56

CX LogD: 5.49

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: 1.98

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