Lamellarin X

ID: ALA3218977

Chembl Id: CHEMBL3218977

PubChem CID: 10098478

Max Phase: Preclinical

Molecular Formula: C29H23NO9

Molecular Weight: 529.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2c3c4cc(OC)c(O)cc4oc(=O)c3n3ccc4c(O)c(OC)c(OC)cc4c23)cc1O

Standard InChI:  InChI=1S/C29H23NO9/c1-35-19-6-5-13(9-17(19)31)23-24-16-11-21(36-2)18(32)12-20(16)39-29(34)26(24)30-8-7-14-15(25(23)30)10-22(37-3)28(38-4)27(14)33/h5-12,31-33H,1-4H3

Standard InChI Key:  PZCRTZSRUGAIBP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3218977

   7,18-Dihydroxy-12-(3-hydroxy-4-methoxyphenyl)-8,16,17-trimethoxy-4-oxa-1-azapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-2(11),5,7,9,12,14,16,18,20-nonaen-3-one

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: 529.50

Molecular Weight (Monoisotopic): 529.1373

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 132.23

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.93

CX Basic pKa: ┄

CX LogP: 3.58

CX LogD: 3.46

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.26

Np Likeness Score: 1.01

References

1. Pla D, Albericio F, Alvarez M.  (2011)  Progress on lamellarins,  2  (8): [10.1039/C1MD00003A]

Source

Source(1):

• Scientific Literature