palmarumycin CP17

ID: ALA457641

Chembl Id: CHEMBL457641

PubChem CID: 25147577

Max Phase: Preclinical

Molecular Formula: C20H14O5

Molecular Weight: 334.33

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Palmarumycin CP17 | palmarumycin CP17|CHEMBL457641|CHEBI:213354|5,8-dihydroxyspiro[2,3-dihydronaphthalene-4,3'-2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene]-1-one

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

Standard InChI:  InChI=1S/C20H14O5/c21-12-7-8-14(23)19-18(12)13(22)9-10-20(19)24-15-5-1-3-11-4-2-6-16(25-20)17(11)15/h1-8,21,23H,9-10H2

Standard InChI Key:  CDNGGUFYOISKCW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA457641

   PALMARUMYCIN CP17

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: 334.33

Molecular Weight (Monoisotopic): 334.0841

AlogP: 3.85

#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: 8.53

CX Basic pKa:

CX LogP: 4.36

CX LogD: 4.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: 1.45

References

1. Martínez-Luis S, Della-Togna G, Coley PD, Kursar TA, Gerwick WH, Cubilla-Rios L..  (2008)  Antileishmanial constituents of the Panamanian endophytic fungus Edenia sp.,  71  (12): [PMID:19007286] [10.1021/np800472q]

2. 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]

3. Siridechakorn I, Yue Z, Mittraphab Y, Lei X, Pudhom K..  (2017)  Identification of spirobisnaphthalene derivatives with anti-tumor activities from the endophytic fungus Rhytidhysteron rufulum AS21B.,  25  (11): [PMID:28274675] [10.1016/j.bmc.2017.02.054]

Source

Source(1):

• Scientific Literature