Rubromycin CA1

ID: ALA4524212

Chembl Id: CHEMBL4524212

PubChem CID: 145721006

Max Phase: Preclinical

Molecular Formula: C25H16O12

Molecular Weight: 508.39

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)C3

Standard InChI:  InChI=1S/C25H16O12/c1-34-12-6-11(26)15-16(18(12)28)20(30)22-10(17(15)27)7-25(37-22)3-2-8-4-9-5-13(23(31)32)35-24(33)14(9)19(29)21(8)36-25/h4-6,27,29-30H,2-3,7H2,1H3,(H,31,32)/t25-/m0/s1

Standard InChI Key:  GHHJAJPNICHJLZ-VWLOTQADSA-N

Alternative Forms

1. Parent:

   

   ALA4524212

   ---

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: 508.39

Molecular Weight (Monoisotopic): 508.0642

AlogP: 2.17

#Rotatable Bonds: 2

Polar Surface Area: 190.03

Molecular Species: ACID

HBA: 11

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.23

CX Basic pKa:

CX LogP: 3.95

CX LogD: 0.40

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: 1.70

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