6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol

Synonyms: 6,6',7-Trimethoxy-2,2'-dimethylberbaman-12-ol, "Berbenine", "d-Berbamine", "C37H40N2O6", "berbamine hydrochloride"

Source: Berbamine (bisbenzylisoquinoline) is a natural compound from the plant Berberis amurensis used in Chinese traditional medicine.

Identifiers:

IUPAC Name: 20,21,25-trimethoxy-15,30-dimethyl-7,23-dioxa-15,30-diazaheptacyclo[22.6.2.23,6.18,12.114,18.027,31.022,33]hexatriaconta-3(36),4,6(35),8,10,12(34),18,20,22(33),24,26,31-dodecaen-9-ol
CAS Number: 478-61-5
PubChem ID: 10170
InChiKey: DFOCUWZXJBAUSQ-UHFFFAOYSA-N
Canonical SMILES: CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC

Structural Properties:

Molecular Formula: C₃₇H₄₀N₂O₆
Molecular Weight: 608,700

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 8
Number of atoms different from hydrogen: 45

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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.

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2D-structure

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