Cervinomycin A2

ID: ALA4560179

PubChem CID: 124464535

Max Phase: Preclinical

Molecular Formula: C29H21NO9

Molecular Weight: 527.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc2oc3c(c(=O)c2cc1OC)C(=O)c1c(ccc2cc4c(c(O)c12)C(=O)N1CCO[C@]1(C)C4)C3=O

Standard InChI:  InChI=1S/C29H21NO9/c1-29-11-13-8-12-4-5-14-21(19(12)25(33)20(13)28(35)30(29)6-7-38-29)26(34)22-23(31)15-9-17(36-2)18(37-3)10-16(15)39-27(22)24(14)32/h4-5,8-10,33H,6-7,11H2,1-3H3/t29-/m1/s1

Standard InChI Key:  ORJRBJIJTSDUCG-GDLZYMKVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560179

   ---

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: 527.49

Molecular Weight (Monoisotopic): 527.1216

AlogP: 3.19

#Rotatable Bonds: 2

Polar Surface Area: 132.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.79

CX Basic pKa: ┄

CX LogP: 2.90

CX LogD: 2.22

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: 1.03

References

1. Hu X, Hu X, Hu X, Li S, Li L, Yu L, Liu H, You X, Wang Z, Li L, Yang B, Jiang B, Wu L..  (2019)  Cytotoxic and Antibacterial Cervinomycins B_1-4 from a Streptomyces Species.,  82  (8): [PMID:31381332] [10.1021/acs.jnatprod.9b00198]

Source

Source(1):

• Scientific Literature