Palmarumycin B6

ID: ALA3342637

Chembl Id: CHEMBL3342637

PubChem CID: 101888374

Max Phase: Preclinical

Molecular Formula: C20H13ClO4

Molecular Weight: 352.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCC2(Oc3cccc4cccc(c34)O2)c2c(Cl)ccc(O)c21

Standard InChI:  InChI=1S/C20H13ClO4/c21-12-7-8-13(22)18-14(23)9-10-20(19(12)18)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,22H,9-10H2

Standard InChI Key:  YWUWMXDEUDNGHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3342637

   Palmarumycin B6

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: 352.77

Molecular Weight (Monoisotopic): 352.0502

AlogP: 4.80

#Rotatable Bonds: 0

Polar Surface Area: 55.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.04

CX Basic pKa:

CX LogP: 5.27

CX LogD: 5.18

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.63

Np Likeness Score: 1.07

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]

2. Liu X, Wang W, Zhao Y, Lai D, Zhou L, Liu Z, Wang M..  (2018)  Total Synthesis and Structure Revision of Palmarumycin B6.,  81  (8): [PMID:30102534] [10.1021/acs.jnatprod.8b00258]

Source

Source(1):

• Scientific Literature