moluccensins H

ID: ALA1094916

PubChem CID: 46211773

Max Phase: Preclinical

Molecular Formula: C36H44O11

Molecular Weight: 652.74

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Moluccensins H | moluccensins H|CHEMBL1094916

Canonical SMILES:  CC[C@H](C)C(=O)O[C@@]12C[C@]3(C)[C@H](OC(=O)C(C)C)[C@]1(O)C(=O)C1=C(CC[C@]4(C)C1=CC(=O)O[C@H]4c1ccoc1)[C@]2(C)[C@H]3CC(=O)OC

Standard InChI:  InChI=1S/C36H44O11/c1-9-19(4)30(41)47-35-17-33(6)23(15-24(37)43-8)34(35,7)21-10-12-32(5)22(14-25(38)45-28(32)20-11-13-44-16-20)26(21)27(39)36(35,42)31(33)46-29(40)18(2)3/h11,13-14,16,18-19,23,28,31,42H,9-10,12,15,17H2,1-8H3/t19-,23-,28-,31-,32+,33-,34+,35+,36+/m0/s1

Standard InChI Key:  RTUULIKPFWFGBC-RKVWQHKYSA-N

Molfile:  

     RDKit          2D

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 22 47  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA1094916

   MOLUCCENSINS H

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: 652.74

Molecular Weight (Monoisotopic): 652.2884

AlogP: 4.72

#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: 11.03

CX Basic pKa: ┄

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.31

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