Palmarumycin B1

ID: ALA3342626

Chembl Id: CHEMBL3342626

PubChem CID: 101888369

Max Phase: Preclinical

Molecular Formula: C20H16O8

Molecular Weight: 384.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@H](O)[C@@H](O)[C@@H]3O

Standard InChI:  InChI=1S/C20H16O8/c21-12-7-8-13(22)19-18(12,28-19)16(24)15(23)17(25)20(19)26-10-5-1-3-9-4-2-6-11(27-20)14(9)10/h1-8,12,15-17,21,23-25H/t12-,15-,16-,17+,18-,19-/m0/s1

Standard InChI Key:  VECNRBBJPZNVDG-SBIIOWDGSA-N

Alternative Forms

1. Parent:

   

   ALA3342626

   Palmarumycin B1

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: 384.34

Molecular Weight (Monoisotopic): 384.0845

AlogP: -0.59

#Rotatable Bonds: 0

Polar Surface Area: 128.98

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.95

CX Basic pKa:

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: 1.72

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