(5S,8R,9R,10S)-2S-Acetoxy-6S-methoxyclerod-3,12,14-trien-18,19-dial

ID: ALA5207698

PubChem CID: 168297685

Max Phase: Preclinical

Molecular Formula: C23H32O5

Molecular Weight: 388.50

Names and Identifiers

Canonical SMILES:  C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@@]2(C=O)C(C=O)=C[C@@H](OC(C)=O)C[C@@H]12

Standard InChI:  InChI=1S/C23H32O5/c1-7-15(2)8-9-22(5)16(3)10-21(27-6)23(14-25)18(13-24)11-19(12-20(22)23)28-17(4)26/h7-8,11,13-14,16,19-21H,1,9-10,12H2,2-6H3/b15-8+/t16-,19-,20+,21+,22-,23+/m1/s1

Standard InChI Key:  ARJHGCLNBKFDTE-CNRADSBNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5207698

   ---

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: 388.50

Molecular Weight (Monoisotopic): 388.2250

AlogP: 3.83

#Rotatable Bonds: 7

Polar Surface Area: 69.67

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.38

Np Likeness Score: 3.42

References

1. Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M..  (2022)  Clerodane Diterpenes from Casearia corymbosa as Allosteric GABA_A Receptor Modulators.,  85  (5.0): [PMID:35475609] [10.1021/acs.jnatprod.1c00840]

Source

Source(1):

• Scientific Literature