Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| October 31st, 2012 |
45 |
No
|
Other Names:
6,6',7-Trimethoxy-2,2'-dimethyl-oxyacanthan-12'-ol; BRN 0078853; EINECS 208-946-8; LS-101121; N-Methylocoteamine; N-Methylsepeerine; NSC 93135; Oxyacanthan-12'-ol, 6,6',7'-trimethoxy-2,2'-dimethyl-; Oxyacanthan-12'-ol, 6,6',7-trimethoxy-2,2'-dimethyl-; Ox
Oxyacanthine
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MOL2
SDF
SMILES
Flexibase
Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
5.66 |
14.09 |
-103.12 |
4 |
8 |
2 |
86 |
610.751 |
2 |
↓
|
|
Hi
High (pH 8-9.5)
|
5.66 |
9.39 |
-12.36 |
2 |
8 |
0 |
84 |
608.735 |
2 |
↓
|
|
Mid
Mid (pH 6-8)
|
5.66 |
11.92 |
-53.01 |
3 |
8 |
1 |
85 |
609.743 |
2 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| Molecular_Solubility |
7.375 |
Bitter DB |
No pre-computed analogs available. Try a structural similarity search.
