ID: ALA252148

Max Phase: Preclinical

Molecular Formula: C30H44O10

Molecular Weight: 564.67

Molecule Type: Small molecule

Representations

Synonyms (1): Macrolactin Q
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@@H]1CCC/C=C\C=C\[C@H](O)C[C@@H](O)C/C=C\C=C\[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)C/C=C/C=C\C(=O)O1

Standard InChI:  InChI=1S/C30H44O10/c1-21-13-7-3-2-4-8-14-22(32)19-23(33)15-9-5-10-16-24(17-11-6-12-18-26(34)38-21)39-30-29(37)28(36)27(35)25(20-31)40-30/h2,4-6,8-12,14,16,18,21-25,27-33,35-37H,3,7,13,15,17,19-20H2,1H3/b4-2-,9-5-,11-6+,14-8+,16-10+,18-12-/t21-,22+,23+,24-,25+,27+,28-,29+,30+/m1/s1

Standard InChI Key:  NDMBRILKNZCXKI-WGZPFJTISA-N

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

Properties

Molecular Weight: 564.67

Molecular Weight (Monoisotopic): 564.2934

AlogP: 1.52

#Rotatable Bonds: 3

Polar Surface Area: 166.14

Molecular Species: NEUTRAL

HBA: 10

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.21

CX Basic pKa:

CX LogP: 1.74

CX LogD: 1.74

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: 2.41

References

1. Zheng CJ, Lee S, Lee CH, Kim WG..  (2007)  Macrolactins O-R, glycosylated 24-membered lactones from Bacillus sp. AH159-1.,  70  (10): [PMID:17887720] [10.1021/np0701327]

Source

Source(1):

• Scientific Literature