Palmarumycin B9

ID: ALA3342640

Chembl Id: CHEMBL3342640

PubChem CID: 101888377

Max Phase: Preclinical

Molecular Formula: C22H16O7

Molecular Weight: 392.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)C[C@@]1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2

Standard InChI:  InChI=1S/C22H16O7/c1-11(23)10-21(27)20(26)18-13(24)8-9-14(25)19(18)22(21)28-15-6-2-4-12-5-3-7-16(29-22)17(12)15/h2-9,24-25,27H,10H2,1H3/t21-/m1/s1

Standard InChI Key:  FNLORMFZWKRPDK-OAQYLSRUSA-N

Alternative Forms

1. Parent:

   

   ALA3342640

   Palmarumycin B9

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.36

Molecular Weight (Monoisotopic): 392.0896

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 113.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.36

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.66

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: 1.29

References

1. Shan T, Tian J, Wang X, Mou Y, Mao Z, Lai D, Dai J, Peng Y, Zhou L, Wang M..  (2014)  Bioactive spirobisnaphthalenes from the endophytic fungus Berkleasmium sp.,  77  (10): [PMID:25237727] [10.1021/np400988a]

Source

Source(1):

• Scientific Literature