Yangpumicin A

ID: ALA4528553

PubChem CID: 155544900

Max Phase: Preclinical

Molecular Formula: C26H17NO7

Molecular Weight: 455.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@@]12O[C@]13c1cc(O)c4c(c1N[C@H]2C#C/C=C\C#C[C@H]3O)C(=O)c1c(O)cccc1C4=O

Standard InChI:  InChI=1S/C26H17NO7/c1-12(28)25-17-9-4-2-3-5-10-18(31)26(25,34-25)14-11-16(30)20-21(22(14)27-17)24(33)19-13(23(20)32)7-6-8-15(19)29/h2-3,6-8,11-12,17-18,27-31H,1H3/b3-2-/t12-,17+,18-,25+,26+/m1/s1

Standard InChI Key:  OBUHDEKWYQCPLP-ZKZHQQDQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4528553

   ---

Molecule Features

Natural Product: Yes

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: 455.42

Molecular Weight (Monoisotopic): 455.1005

AlogP: 0.95

#Rotatable Bonds: 1

Polar Surface Area: 139.62

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.11

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.21

Np Likeness Score: 2.10

References

1. Wang Z, Wen Z, Liu L, Zhu X, Shen B, Yan X, Duan Y, Huang Y..  (2019)  Yangpumicins F and G, Enediyne Congeners from Micromonospora yangpuensis DSM 45577.,  82  (9): [PMID:31490685] [10.1021/acs.jnatprod.9b00229]

Source

Source(1):

• Scientific Literature