Moluccensin S

ID: ALA2272736

PubChem CID: 60200531

Max Phase: Preclinical

Molecular Formula: C32H42O10

Molecular Weight: 586.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)C(=O)O[C@H]1C(C)(C)[C@H]([C@@H](O)C(=O)OC)[C@]2(C)C(=O)[C@@]1(O)CC1=C3CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C32H42O10/c1-8-16(2)25(35)42-28-29(3,4)23(22(34)26(36)39-7)31(6)19-9-11-30(5)20(18(19)14-32(28,38)27(31)37)13-21(33)41-24(30)17-10-12-40-15-17/h10,12,15-16,19,22-24,28,34,38H,8-9,11,13-14H2,1-7H3/t16?,19-,22+,23-,24-,28-,30+,31+,32-/m0/s1

Standard InChI Key:  XOUVWJCMMFDGES-KMEHVBPESA-N

Molfile:  

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 23 42  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA2272736

   MOLUCCENSIN S

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: 586.68

Molecular Weight (Monoisotopic): 586.2778

AlogP: 3.84

#Rotatable Bonds: 6

Polar Surface Area: 149.57

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.86

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.29

Np Likeness Score: 2.76

References

1. Li J, Li MY, Feng G, Zhang J, Karonen M, Sinkkonen J, Satyanandamurty T, Wu J..  (2012)  Moluccensins R-Y, limonoids from the seeds of a mangrove, Xylocarpus moluccensis.,  75  (7): [PMID:22724531] [10.1021/np300053f]

Source

Source(1):

• Scientific Literature