ID: ALA4589282

Max Phase: Preclinical

Molecular Formula: C41H54O12

Molecular Weight: 738.87

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1=CC2C(OC3OC(C)C(O)C(=O)C3O)CCCC2C2C(=O)OC(=O)/C=C3/CC(O)C/C3=C/2C1/C=C/C=C/C=C(\C)CC(C)CC(O)C(C)C(=O)O

Standard InChI:  InChI=1S/C41H54O12/c1-20(14-21(2)15-31(43)23(4)39(48)49)10-7-6-8-11-27-22(3)16-30-28(12-9-13-32(30)52-41-38(47)37(46)36(45)24(5)51-41)35-34(27)29-19-26(42)17-25(29)18-33(44)53-40(35)50/h6-8,10-11,16,18,21,23-24,26-28,30-32,35-36,38,41-43,45,47H,9,12-15,17,19H2,1-5H3,(H,48,49)/b7-6+,11-8+,20-10+,25-18-,34-29-

Standard InChI Key:  PKVMGDCGDUPTOL-KRVYZXEKSA-N

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

Properties

Molecular Weight: 738.87

Molecular Weight (Monoisotopic): 738.3615

AlogP: 4.03

#Rotatable Bonds: 11

Polar Surface Area: 197.12

Molecular Species: ACID

HBA: 11

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.77

CX Basic pKa:

CX LogP: 3.75

CX LogD: 1.17

Aromatic Rings: 0

Heavy Atoms: 53

QED Weighted: 0.09

Np Likeness Score: 1.92

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