moluccensin K

ID: ALA1094919

PubChem CID: 46211776

Max Phase: Preclinical

Molecular Formula: C36H46O11

Molecular Weight: 654.75

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Moluccensin K | moluccensin K|CHEMBL1094919

Canonical SMILES:  CC[C@H](C)C(=O)O[C@@]12C(=O)C3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CC[C@@H]3[C@]3(C)[C@@H](CC(=O)OC)[C@](C)(C[C@@]31O)[C@@H]2OC(=O)C(C)C

Standard InChI:  InChI=1S/C36H46O11/c1-9-19(4)30(41)47-36-27(39)26-21(10-12-32(5)22(26)14-25(38)45-28(32)20-11-13-44-16-20)34(7)23(15-24(37)43-8)33(6,17-35(34,36)42)31(36)46-29(40)18(2)3/h11,13,16,18-19,21,23,28,31,42H,9-10,12,14-15,17H2,1-8H3/t19-,21-,23-,28-,31-,32+,33-,34+,35+,36+/m0/s1

Standard InChI Key:  VHQLZZOMKLKLID-VYSKABQCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1094919

   MOLUCCENSIN K

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 654.75

Molecular Weight (Monoisotopic): 654.3040

AlogP: 4.80

#Rotatable Bonds: 8

Polar Surface Area: 155.64

Molecular Species: NEUTRAL

HBA: 11

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.01

CX Basic pKa: ┄

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.30

Np Likeness Score: 2.66

References

1. Wu J, Yang SX, Li MY, Feng G, Pan JY, Xiao Q, Sinkkonen J, Satyanandamurty T..  (2010)  Limonoids and tirucallane derivatives from the seeds of a krishna mangrove, Xylocarpus moluccensis.,  73  (4): [PMID:20146503] [10.1021/np900823c]

Source

Source(1):

• Scientific Literature