Pyrrospirone P

ID: ALA5192236

Chembl Id: CHEMBL5192236

PubChem CID: 168289878

Max Phase: Preclinical

Molecular Formula: C33H43NO5

Molecular Weight: 533.71

Names and Identifiers

Canonical SMILES:  CO[C@@H]1/C2=C3\O[C@@H](C)[C@@]4(C)C=C(C)[C@@H]5[C@H]([C@H](Oc6ccc(cc6)C[C@]1(O)NC2=O)[C@@H]1[C@@H](C)C[C@@H](C)C[C@]15C)[C@@H]34

Standard InChI:  InChI=1S/C33H43NO5/c1-16-12-17(2)25-27-22-24(32(25,6)13-16)18(3)14-31(5)19(4)38-28(26(22)31)23-29(37-7)33(36,34-30(23)35)15-20-8-10-21(39-27)11-9-20/h8-11,14,16-17,19,22,24-27,29,36H,12-13,15H2,1-7H3,(H,34,35)/b28-23+/t16-,17+,19+,22+,24-,25+,26+,27+,29-,31-,32+,33-/m1/s1

Standard InChI Key:  UHHCXNUQJBVIFV-LRKWJJKNSA-N

Alternative Forms

1. Parent:

   

   ALA5192236

   ---

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: 5.01

#Rotatable Bonds: 1

Polar Surface Area: 77.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.57

CX Basic pKa: ┄

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: 2.21

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