Mohangic acid E

ID: ALA3799649

Chembl Id: CHEMBL3799649

PubChem CID: 127045751

Max Phase: Preclinical

Molecular Formula: C32H47NO11

Molecular Weight: 621.72

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](/C=C/C=C/C=C/[C@H](O)CC(=O)O)[C@@H](O)[C@H](C)C[C@@H](C)[C@H](O)CC(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1

Standard InChI:  InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)/b5-4+,8-6+,9-7+/t18-,19-,20-,23+,24-,26-,28-,29-,30+,31-,32-/m1/s1

Standard InChI Key:  FKOZUOZLANCREK-VZHUOFTASA-N

Alternative Forms

1. Parent:

   

   ALA3799649

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 621.72

Molecular Weight (Monoisotopic): 621.3149

AlogP: 1.00

#Rotatable Bonds: 17

Polar Surface Area: 217.24

Molecular Species: ACID

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 12

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.48

CX Basic pKa:

CX LogP: 0.51

CX LogD: -2.31

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.09

Np Likeness Score: 1.47

References

1. Bae M, Moon K, Kim J, Park HJ, Lee SK, Shin J, Oh DC..  (2016)  Mohangic Acids A-E, p-Aminoacetophenonic Acids from a Marine-Mudflat-Derived Streptomyces sp.,  79  (2): [PMID:26798949] [10.1021/acs.jnatprod.5b00956]

Source

Source(1):

• Scientific Literature