Pyrrospirone C

ID: ALA5209090

Chembl Id: CHEMBL5209090

PubChem CID: 168295027

Max Phase: Preclinical

Molecular Formula: C33H43NO5

Molecular Weight: 533.71

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H43NO5/c1-16-11-17(2)25-27-23-24(32(25,5)13-16)18(3)14-31(4)22(35)15-33(28(36)26(23)31)29(38-6)21(34-30(33)37)12-19-7-9-20(39-27)10-8-19/h7-10,14,16-17,21-27,29,35H,11-13,15H2,1-6H3,(H,34,37)/t16-,17+,21?,22-,23+,24-,25+,26+,27+,29-,31-,32+,33-/m1/s1

Standard InChI Key:  DMKNUYDNDOZDIP-IAEWNIKISA-N

Alternative Forms

1. Parent:

   

   ALA5209090

   ---

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: 533.71

Molecular Weight (Monoisotopic): 533.3141

AlogP: 4.34

#Rotatable Bonds: 1

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.52

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.41

Np Likeness Score: 2.19

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