Meliazedarine H

ID: ALA4761981

PubChem CID: 162660780

Max Phase: Preclinical

Molecular Formula: C39H46O9

Molecular Weight: 658.79

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(=O)c2ccccc2)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@@H]32

Standard InChI:  InChI=1S/C39H46O9/c1-8-21(2)35(41)48-29-18-28(47-36(42)23-12-10-9-11-13-23)37(4)20-45-32-33(37)38(29,5)27(17-30(40)43-7)39(6)31-22(3)25(24-14-15-44-19-24)16-26(31)46-34(32)39/h8-15,19,25-29,32-34H,16-18,20H2,1-7H3/b21-8+/t25-,26-,27-,28-,29+,32-,33+,34-,37-,38+,39-/m1/s1

Standard InChI Key:  KVRWTKGYVQQXAV-MYOHZWOESA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4761981

   ---

Molecule Features

Natural Product: No

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: 658.79

Molecular Weight (Monoisotopic): 658.3142

AlogP: 6.58

#Rotatable Bonds: 7

Polar Surface Area: 110.50

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 48

QED Weighted: 0.14

Np Likeness Score: 2.83

References

1. Song M,Zhang J,Chan G,Hou Y,Chen XP,Zhang XQ,Ye WC,Zhang QW.  (2020)  Bioactive Limonoids and Triterpenoids from the Fruits of Melia azedarach.,  83  (12): [PMID:33253570] [10.1021/acs.jnatprod.9b01151]

Source

Source(1):

• Scientific Literature