palmarumycin C6

ID: ALA3342644

Chembl Id: CHEMBL3342644

PubChem CID: 10403707

Max Phase: Preclinical

Molecular Formula: C19H12O5

Molecular Weight: 320.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC2(Oc3cccc4cccc(c34)O2)c2c(O)ccc(O)c21

Standard InChI:  InChI=1S/C19H12O5/c20-11-7-8-12(21)18-17(11)13(22)9-19(18)23-14-5-1-3-10-4-2-6-15(24-19)16(10)14/h1-8,20-21H,9H2

Standard InChI Key:  NLXZERAARWDGRG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3342644

   Palmarumycin C5

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: 320.30

Molecular Weight (Monoisotopic): 320.0685

AlogP: 3.46

#Rotatable Bonds: 0

Polar Surface Area: 75.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.48

CX Basic pKa:

CX LogP: 4.30

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: 1.24

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