Beauveamide G

ID: ALA4859525

PubChem CID: 164617559

Max Phase: Preclinical

Molecular Formula: C35H49N3O7

Molecular Weight: 623.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCC(C)[C@@H]1CC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H]([C@@H](C)CC)C(=O)O1

Standard InChI:  InChI=1S/C35H49N3O7/c1-5-7-8-9-10-23(4)30-21-31(41)36-28(19-24-11-15-26(39)16-12-24)33(42)37-29(20-25-13-17-27(40)18-14-25)34(43)38-32(22(3)6-2)35(44)45-30/h11-18,22-23,28-30,32,39-40H,5-10,19-21H2,1-4H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23?,28-,29-,30-,32+/m0/s1

Standard InChI Key:  FMFHPIYMSBBMAH-ALYUFJSJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4859525

   ---

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: 623.79

Molecular Weight (Monoisotopic): 623.3571

AlogP: 4.31

#Rotatable Bonds: 12

Polar Surface Area: 154.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.19

CX Basic pKa: ┄

CX LogP: 5.82

CX LogD: 5.81

Aromatic Rings: 2

Heavy Atoms: 45

QED Weighted: 0.17

Np Likeness Score: 1.43

References

1. Zhou YF, Hu K, Wang F, Tang JW, Zhang L, Sun HD, Cai XH, Puno PT..  (2021)  3-Hydroxy-4-methyldecanoic Acid-Containing Cyclotetradepsipeptides from an Endolichenic Beauveria sp.,  84  (4.0): [PMID:33754723] [10.1021/acs.jnatprod.0c01305]

Source

Source(1):

• Scientific Literature