Pyrrospirone Q

ID: ALA5185900

Chembl Id: CHEMBL5185900

PubChem CID: 168284267

Max Phase: Preclinical

Molecular Formula: C33H43NO4

Molecular Weight: 517.71

Names and Identifiers

Canonical SMILES:  CO[C@@H]1C2Cc3ccc(cc3)O[C@H]3[C@H]4[C@@H](C(C)=C[C@]5(C)CC[C@@]1(C(=O)N2)C(=O)[C@H]45)[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]31

Standard InChI:  InChI=1S/C33H43NO4/c1-17-13-18(2)25-27-23-24(32(25,5)15-17)19(3)16-31(4)11-12-33(28(35)26(23)31)29(37-6)22(34-30(33)36)14-20-7-9-21(38-27)10-8-20/h7-10,16-18,22-27,29H,11-15H2,1-6H3,(H,34,36)/t17-,18+,22?,23+,24-,25+,26+,27+,29-,31+,32+,33-/m1/s1

Standard InChI Key:  WEWURNATMLMKCZ-UNYRFLTESA-N

Alternative Forms

1. Parent:

   

   ALA5185900

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 517.71

Molecular Weight (Monoisotopic): 517.3192

AlogP: 5.37

#Rotatable Bonds: 1

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.59

CX Basic pKa: ┄

CX LogP: 5.51

CX LogD: 5.51

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: 2.33

References

1. Yao FH, Liang X, Lu XH, Cheng X, Luo LX, Qi SH..  (2022)  Pyrrospirones K-Q, Decahydrofluorene-Class Alkaloids from the Marine-Derived Fungus Penicillium sp. SCSIO 41512.,  85  (8.0): [PMID:35930265] [10.1021/acs.jnatprod.2c00473]

Source

Source(1):

• Scientific Literature