Pyrrospirone C

ID: ALA4764487

PubChem CID: 162661356

Max Phase: Preclinical

Molecular Formula: C33H43NO5

Molecular Weight: 533.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CO[C@@]12Cc3ccc(cc3)O[C@H]3[C@@H]4[C@H]5C(=O)[C@](C[C@@H](O)[C@@]5(C)C=C(C)[C@H]4[C@]4(C)C[C@H](C)C[C@H](C)[C@@H]34)(C1)C(=O)N2

Standard InChI:  InChI=1S/C33H43NO5/c1-17-11-18(2)25-27-23-24(31(25,5)12-17)19(3)13-30(4)22(35)15-32(28(36)26(23)30)16-33(38-6,34-29(32)37)14-20-7-9-21(39-27)10-8-20/h7-10,13,17-18,22-27,35H,11-12,14-16H2,1-6H3,(H,34,37)/t17-,18+,22-,23+,24-,25+,26+,27+,30-,31+,32+,33+/m1/s1

Standard InChI Key:  ZQWRYWUCSVPDSS-DHGIPUEMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4764487

   ---

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

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: 4.69

#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: 10.68

CX Basic pKa: ┄

CX LogP: 4.56

CX LogD: 4.56

Aromatic Rings: 1

Heavy Atoms: 39

QED Weighted: 0.40

Np Likeness Score: 2.00

References

1. Ge H,Shi M,Ma M,Lian XY,Zhang Z.  (2021)  Evaluation of the antiproliferative activity of 106 marine microbial metabolites against human lung cancer cells and potential antiproliferative mechanism of purpuride G.,  39  [PMID:33691166] [10.1016/j.bmcl.2021.127915]

Source

Source(1):

• Scientific Literature