Oxydifficidin

ID: ALA4466343

PubChem CID: 155531742

Max Phase: Preclinical

Molecular Formula: C35H51O7P

Molecular Weight: 614.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C/C=C(\C)CCC1CCC/C=C\C=C(\C)C(OP(=O)(O)O)CCC/C=C\C=C/C=C/C=C/C(O)C(C)C(=C)CC(=O)O1

Standard InChI:  InChI=1S/C35H51O7P/c1-6-20-28(2)25-26-32-22-17-15-14-16-21-29(3)34(42-43(38,39)40)24-19-13-11-9-7-8-10-12-18-23-33(36)31(5)30(4)27-35(37)41-32/h6-12,14,16,18,20-21,23,31-34,36H,1,4,13,15,17,19,22,24-27H2,2-3,5H3,(H2,38,39,40)/b8-7-,11-9-,12-10+,16-14-,23-18+,28-20+,29-21-

Standard InChI Key:  OORSXPSKXMRCAD-STVYNUBISA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4466343

   ---

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: 614.76

Molecular Weight (Monoisotopic): 614.3372

AlogP: 8.31

#Rotatable Bonds: 6

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.88

CX Basic pKa: ┄

CX LogP: 7.57

CX LogD: 4.59

Aromatic Rings: ┄

Heavy Atoms: 43

QED Weighted: 0.12

Np Likeness Score: 1.81

References

1. Kaspar F, Neubauer P, Gimpel M..  (2019)  Bioactive Secondary Metabolites from Bacillus subtilis: A Comprehensive Review.,  82  (7): [PMID:31287310] [10.1021/acs.jnatprod.9b00110]

Source

Source(1):

• Scientific Literature