Oxalierpene A

ID: ALA5195803

PubChem CID: 168287641

Max Phase: Preclinical

Molecular Formula: C37H43NO5

Molecular Weight: 581.75

Names and Identifiers

Canonical SMILES:  CC1(C)C=C2C(=Cc3cc4c5c([nH]c4cc32)[C@@]2(C)[C@@H](CCC3=C([C@@H]4OC(C)(C)[C@@H](O)C4=O)C(=O)CC[C@@]32C)C5)C(C)(C)O1

Standard InChI:  InChI=1S/C37H43NO5/c1-33(2)17-23-20-16-26-21(13-18(20)14-25(23)34(3,4)43-33)22-15-19-9-10-24-28(30-29(40)32(41)35(5,6)42-30)27(39)11-12-36(24,7)37(19,8)31(22)38-26/h13-14,16-17,19,30,32,38,41H,9-12,15H2,1-8H3/t19-,30-,32-,36-,37+/m0/s1

Standard InChI Key:  ZLKOFMPVPKOPAW-WBIUWUMSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195803

   ---

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: 581.75

Molecular Weight (Monoisotopic): 581.3141

AlogP: 6.53

#Rotatable Bonds: 1

Polar Surface Area: 88.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.18

CX Basic pKa: ┄

CX LogP: 5.50

CX LogD: 5.50

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.40

Np Likeness Score: 2.16

References

1. Zhang YH, Li L, Li YQ, Luo JH, Li W, Li LF, Zheng CJ, Cao F..  (2022)  Oxalierpenes A and B, Unusual Indole-Diterpenoid Derivatives with Antiviral Activity from a Marine-Derived Strain of the Fungus Penicillium oxalicum.,  85  (7.0): [PMID:35729787] [10.1021/acs.jnatprod.2c00322]

Source

Source(1):

• Scientific Literature