Penicimeroterpenoid A

ID: ALA5192811

PubChem CID: 168288751

Max Phase: Preclinical

Molecular Formula: C28H36O9

Molecular Weight: 516.59

Names and Identifiers

Canonical SMILES:  COC(=O)[C@@]12C(=O)[C@](C)(O)C(=O)[C@@H](C(C)=C1C)C1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23

Standard InChI:  InChI=1S/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3/t15-,16-,17-,18+,19?,25-,26+,27-,28-/m0/s1

Standard InChI Key:  NKJCLWNIOFTRBB-RPYMSGKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5192811

   ---

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: 516.59

Molecular Weight (Monoisotopic): 516.2359

AlogP: 2.32

#Rotatable Bonds: 2

Polar Surface Area: 133.27

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.49

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: ┄

Heavy Atoms: 37

QED Weighted: 0.25

Np Likeness Score: 2.28

References

1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR..  (2021)  Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats.,  210  [PMID:33160760] [10.1016/j.ejmech.2020.112957]

Source

Source(1):

• Scientific Literature