Palmarumycin B3

ID: ALA3342634

Chembl Id: CHEMBL3342634

PubChem CID: 101888371

Max Phase: Preclinical

Molecular Formula: C20H18O8

Molecular Weight: 386.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@@H]1[C@@H](O)C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]2([C@@H](O)C=C[C@H]3O)[C@H]1O

Standard InChI:  InChI=1S/C20H18O8/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/h1-8,12-13,15-17,21-25H/t12-,13+,15-,16-,17+,18-,19-/m0/s1

Standard InChI Key:  PKEIHANGEAWICI-XJOGIRLRSA-N

Alternative Forms

1. Parent:

   

   ALA3342634

   Palmarumycin B3

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: 386.36

Molecular Weight (Monoisotopic): 386.1002

AlogP: -0.80

#Rotatable Bonds: 0

Polar Surface Area: 132.14

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.95

CX Basic pKa:

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.29

Np Likeness Score: 1.41

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