Actinobolin

Synonyms: Actinobolin, "4-(2-Aminopropionamido)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methylisocoumarin"

Source: Actinobolin is an antibiotic.

Identifiers:

IUPAC Name: (2S)-2-amino-N-[(3R,4R,4aR,5R,6R)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydroisochromen-4-yl]propanamide
CAS Number: 24397-89-5
PubChem ID: 54688606
InChiKey: PQVQBAAWCOTEBG-NSVWQLETSA-N
Canonical SMILES: CC1C(C2C(C(CC(=C2C(=O)O1)O)O)O)NC(=O)C(C)N

Structural Properties:

Molecular Formula: C₁₃H₂₀N₂O₆
Molecular Weight: 300,310

Pharmacophore Features:

Number of bond donors: 5
Number of bond acceptors: 7
Number of atoms different from hydrogen: 21

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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Syakti, A. D., Ahmed, M. M., Hidayati, N. V., Hilmi, E., Sulystyo, I., Piram, A., & Doumenq, P. (2013). Screening of emerging pollutants in the mangrove of Segara Anakan Nature Reserve, Indonesia. IERI Procedia, 5, 216-222.

External Links

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2D-structure

3D-structure