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Succinic acid mono-[(2S,3R,6S,8R,9S)-3-butyl-8-((2E,4E,8E)-(6S,7S)-9-carboxy-6-hydroxy-3,7-dimethyl-nona-2,4,8-trienyl)-2-((1E,3E)-4-methoxycarbonyl-buta-1,3-dienyl)-9-methyl-1,7-dioxa-spiro[5.5]undec-3-yl] ester

ID: ALA332420

PubChem CID: 44341616

Max Phase: Preclinical

Molecular Formula: C36H52O11

Molecular Weight: 660.80

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](C/C=C(C)/C=C/[C@H](O)[C@@H](C)/C=C/C(=O)O)O2)O[C@H]1/C=C/C=C/C(=O)OC

Standard InChI:  InChI=1S/C36H52O11/c1-6-7-21-35(47-34(43)19-18-32(40)41)23-24-36(46-30(35)10-8-9-11-33(42)44-5)22-20-27(4)29(45-36)16-13-25(2)12-15-28(37)26(3)14-17-31(38)39/h8-15,17,26-30,37H,6-7,16,18-24H2,1-5H3,(H,38,39)(H,40,41)/b10-8+,11-9+,15-12+,17-14+,25-13+/t26-,27-,28-,29+,30-,35+,36-/m0/s1

Standard InChI Key:  VAKFABNTNXWGFF-MPDJDRLOSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Isoleucyl-tRNA synthetase (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
NRK (373 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Biocomponents

Calculated Properties

Molecular Weight: 660.80Molecular Weight (Monoisotopic): 660.3510AlogP: 5.83#Rotatable Bonds: 17
Polar Surface Area: 165.89Molecular Species: ACIDHBA: 9HBD: 3
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.96CX Basic pKa: CX LogP: 6.08CX LogD: 0.24
Aromatic Rings: Heavy Atoms: 47QED Weighted: 0.10Np Likeness Score: 1.82

References

1. Shimizu T, Usui T, Machida K, Furuya K, Osada H, Nakata T..  (2002)  Chemical modification of reveromycin A and its biological activities.,  12  (23): [PMID:12419362] [10.1016/s0960-894x(02)00782-5]

Source