ID: ALA399435

Max Phase: Preclinical

Molecular Formula: C31H46O10

Molecular Weight: 578.70

Molecule Type: Small molecule

Representations

Synonyms (1): Macrolactinn P
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[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/C31H46O10/c1-2-24-16-10-5-3-4-8-14-22(33)20-23(34)15-9-6-11-17-25(18-12-7-13-19-27(35)39-24)40-31-30(38)29(37)28(36)26(21-32)41-31/h3-4,6-9,11-14,17,19,22-26,28-34,36-38H,2,5,10,15-16,18,20-21H2,1H3/b4-3+,9-6-,12-7+,14-8+,17-11+,19-13-/t22-,23-,24+,25+,26-,28-,29+,30-,31-/m0/s1

Standard InChI Key:  SVHVXVRYDBFIMU-DGWVZRCVSA-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: 578.70

Molecular Weight (Monoisotopic): 578.3091

AlogP: 1.91

#Rotatable Bonds: 4

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: 2.27

CX LogD: 2.27

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.27

Np Likeness Score: 2.30

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