Asperversiamide P

ID: ALA4560821

PubChem CID: 145721075

Max Phase: Preclinical

Molecular Formula: C26H31N3O5

Molecular Weight: 465.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CC(C)(C)[C@]1(CC2NC(=O)C3(O)CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3

Standard InChI:  InChI=1S/C26H31N3O5/c1-6-23(2,3)25(14-18-20(30)29-11-7-9-26(29,33)22(32)28-18)16-12-15-8-10-24(4,5)34-19(15)13-17(16)27-21(25)31/h6,8,10,12-13,18,33H,1,7,9,11,14H2,2-5H3,(H,27,31)(H,28,32)/t18?,25-,26?/m0/s1

Standard InChI Key:  UKWXCGLNZUXOIN-FHZBLKBXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4560821

   ---

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: 465.55

Molecular Weight (Monoisotopic): 465.2264

AlogP: 2.47

#Rotatable Bonds: 4

Polar Surface Area: 107.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.46

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.59

Np Likeness Score: 2.35

References

1. Li H, Xu D, Sun W, Yang B, Li F, Liu M, Wang J, Xue Y, Hu Z, Zhang Y..  (2019)  HPLC-DAD-Directed Isolation of Linearly Fused Prenylated Indole Alkaloids from a Soil-Derived Aspergillus versicolor.,  82  (8): [PMID:31390200] [10.1021/acs.jnatprod.9b00183]

Source

Source(1):

• Scientific Literature