Rubromycin CA2

ID: ALA4438909

Chembl Id: CHEMBL4438909

PubChem CID: 145721007

Max Phase: Preclinical

Molecular Formula: C25H16O13

Molecular Weight: 524.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@]1(CCc2cc4cc(C(=O)O)oc(=O)c4c(O)c2O1)[C@H]3O

Standard InChI:  InChI=1S/C25H16O13/c1-35-10-6-9(26)13-14(16(10)27)19(30)21-15(17(13)28)22(31)25(38-21)3-2-7-4-8-5-11(23(32)33)36-24(34)12(8)18(29)20(7)37-25/h4-6,22,28-31H,2-3H2,1H3,(H,32,33)/t22-,25-/m0/s1

Standard InChI Key:  VQSTXOFHKBFYAU-DHLKQENFSA-N

Alternative Forms

1. Parent:

   

   ALA4438909

   ---

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: 524.39

Molecular Weight (Monoisotopic): 524.0591

AlogP: 1.66

#Rotatable Bonds: 2

Polar Surface Area: 210.26

Molecular Species: ACID

HBA: 12

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.23

CX Basic pKa:

CX LogP: 3.26

CX LogD: -0.29

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: 1.97

References

1. Harunari E, Imada C, Igarashi Y..  (2019)  Konamycins A and B and Rubromycins CA1 and CA2, Aromatic Polyketides from the Tunicate-Derived Streptomyces hyaluromycini MB-PO13^T.,  82  (6): [PMID:31181919] [10.1021/acs.jnatprod.9b00107]

Source

Source(1):

• Scientific Literature