palmarumycin C15

ID: ALA3342642

Chembl Id: CHEMBL3342642

PubChem CID: 102223269

Max Phase: Preclinical

Molecular Formula: C20H16O7

Molecular Weight: 368.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O[C@@H]1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O

Standard InChI:  InChI=1S/C20H16O7/c21-12-7-8-13(22)19-18(12,27-19)16(23)15-17(24-15)20(19)25-10-5-1-3-9-4-2-6-11(26-20)14(9)10/h1-8,12-13,15-17,21-23H/t12-,13+,15+,16-,17+,18-,19-/m0/s1

Standard InChI Key:  XYDXCACUXWHZSX-VLWVFBAFSA-N

Alternative Forms

1. Parent:

   

   ALA3342642

   (1'S,2'S,3'R,5'R,7'S,8'R,11'S)-spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,6'-4,12-dioxatetracyclo[5.4.1.01,7.03,5]dodec-9-ene]-2',8',11'-triol

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: 368.34

Molecular Weight (Monoisotopic): 368.0896

AlogP: 0.25

#Rotatable Bonds: 0

Polar Surface Area: 104.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.59

CX Basic pKa:

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.45

Np Likeness Score: 1.69

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