Oxalierpene B

ID: ALA5209518

PubChem CID: 168296675

Max Phase: Preclinical

Molecular Formula: C37H45NO6

Molecular Weight: 599.77

Names and Identifiers

Canonical SMILES:  CC1(C)C=C2C(=Cc3cc4c5c([nH]c4cc32)[C@@]2(C)[C@@H](CC[C@@]34O[C@@]6(O)[C@H](O)C(C)(C)O[C@H]6[C@@H]3C(=O)CC[C@]24C)C5)C(C)(C)O1

Standard InChI:  InChI=1S/C37H45NO6/c1-31(2)17-23-20-16-25-21(13-18(20)14-24(23)32(3,4)43-31)22-15-19-9-12-36-27(29-37(41,44-36)30(40)33(5,6)42-29)26(39)10-11-34(36,7)35(19,8)28(22)38-25/h13-14,16-17,19,27,29-30,38,40-41H,9-12,15H2,1-8H3/t19-,27-,29-,30+,34+,35+,36+,37+/m0/s1

Standard InChI Key:  SPDRNDYAXJWBBV-UOEKLNPCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5209518

   ---

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: 599.77

Molecular Weight (Monoisotopic): 599.3247

AlogP: 5.74

#Rotatable Bonds: ┄

Polar Surface Area: 101.01

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.09

CX Basic pKa: ┄

CX LogP: 5.05

CX LogD: 5.05

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.36

Np Likeness Score: 2.53

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