Pyrrospirone F

ID: ALA5192054

Chembl Id: CHEMBL5192054

PubChem CID: 168289624

Max Phase: Preclinical

Molecular Formula: C32H41NO5

Molecular Weight: 519.68

Names and Identifiers

Canonical SMILES:  CC1=C[C@@]2(C)[C@@H]3C(=O)[C@@]4(C[C@@H]2O)C(=O)NC(Cc2ccc(cc2)O[C@H]2[C@H]3[C@@H]1[C@]1(C)C[C@H](C)C[C@H](C)[C@@H]21)[C@H]4O

Standard InChI:  InChI=1S/C32H41NO5/c1-15-10-16(2)24-26-22-23(31(24,5)12-15)17(3)13-30(4)21(34)14-32(28(36)25(22)30)27(35)20(33-29(32)37)11-18-6-8-19(38-26)9-7-18/h6-9,13,15-16,20-27,34-35H,10-12,14H2,1-5H3,(H,33,37)/t15-,16+,20?,21+,22+,23-,24+,25+,26+,27-,30-,31+,32+/m1/s1

Standard InChI Key:  BOHBJSPVIFBBRI-XYXWALGWSA-N

Alternative Forms

1. Parent:

   

   ALA5192054

   ---

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: 519.68

Molecular Weight (Monoisotopic): 519.2985

AlogP: 3.69

#Rotatable Bonds: ┄

Polar Surface Area: 95.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.48

CX Basic pKa: ┄

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 1

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: 2.15

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