21-Deoxybafilomycin A2

ID: ALA4539651

PubChem CID: 139589604

Max Phase: Preclinical

Molecular Formula: C36H60O8

Molecular Weight: 620.87

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)CC[C@H](C)[C@@H](C(C)C)O2)OC1=O

Standard InChI:  InChI=1S/C36H60O8/c1-21(2)33-24(5)16-17-36(42-12,44-33)28(9)32(38)27(8)34-29(40-10)15-13-14-22(3)18-25(6)31(37)26(7)19-23(4)20-30(41-11)35(39)43-34/h13-15,19-21,24-29,31-34,37-38H,16-18H2,1-12H3/b15-13+,22-14+,23-19+,30-20-/t24-,25-,26+,27-,28-,29-,31-,32+,33+,34+,36+/m0/s1

Standard InChI Key:  HZCRBHGKBVMGBU-JRFVUCHVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4539651

   ---

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: 620.87

Molecular Weight (Monoisotopic): 620.4288

AlogP: 6.38

#Rotatable Bonds: 8

Polar Surface Area: 103.68

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.70

CX LogD: 6.70

Aromatic Rings: ┄

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 2.72

References

1. Ding N, Jiang Y, Han L, Chen X, Ma J, Qu X, Mu Y, Liu J, Li L, Jiang C, Huang X..  (2016)  Bafilomycins and Odoriferous Sesquiterpenoids from Streptomyces albolongus Isolated from Elephas maximus Feces.,  79  (4): [PMID:26933756] [10.1021/acs.jnatprod.5b00827]

Source

Source(1):

• Scientific Literature