ITCMDBv1
IngredientID 27036

N-[(2s,3r)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide

C20H22N2O6

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27036
Core Entity Id
33240
Source Entity Count
1
Preferred Name
N-[(2s,3r)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide
Name En
Pubchem Id
10715163
Smiles Canonical
CC(=O)NCCC1=CC2=C(C=C1)OC(C(O2)NC(=O)C)C3=CC(=C(C=C3)O)O
Molecular Formula
C20H22N2O6
Molecular Weight
386.4040
Inchikey
VUANWDRZYTXGPI-UXHICEINSA-N
Inchi
InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
Isomeric Smiles
CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)NC(=O)C)C3=CC(=C(C=C3)O)O
Cas Id
Ob Score
23.1070
Mol Logp
1.7511
Num H Donors
4
Num H Acceptors
6
Num Rotatable Bonds
5
Drug Likeness
0.5820
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
N-[(2S,3R)-7-(2-Acetamidoethyl)-3-(3,4-Dihydroxyphenyl)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]Acetamide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-[(2S,3R)-7-(2-Acetamidoethyl)-3-(3,4-Dihydroxyphenyl)-2,3-Dihydro-1,4-Benzodioxin-2-Yl]Acetamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-[(2S,3R)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
N-[(2s,3r)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-[(2s,3r)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]acetamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
315188-81-9
Role
alias
Source
HERB_v2
Preferred
No
Name
315188-81-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50084274
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50084274
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3425986
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3425986
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0621385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0621385
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10646
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N10646
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Acetyldopamine dimer-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-Acetyldopamine dimer-3
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[(2S,3R)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]ethanamide
Role
alias
Source
TCMBank
Preferred
No
Name
N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

315188-81-9BDBM50084274CHEMBL3425986CS-0621385HY-N10646N-Acetyldopamine dimer-3N-[(2S,3R)-7-(2-acetamidoethyl)-3-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-2-yl]ethanamideN-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN036227
Tcmsp
MOL011681
Sym Map
SMIT12552
Pub Chem
10715163
Tcmbank
TCMBANKIN011512

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C20H22N2O6/c1-11(23)21-8-7-13-3-6-17-18(9-13)28-20(22-12(2)24)19(27-17)14-4-5-15(25)16(26)10-14/h3-6,9-10,19-20,25-26H,7-8H2,1-2H3,(H,21,23)(H,22,24)/t19-,20+/m1/s1
Mol Wt
386.4040000000002
Mol Log P
1.7511
Version
v1,v2
In Ch Ikey
VUANWDRZYTXGPI-UXHICEINSA-N
Ob Score
23.10723.10734223.10734242
Suppress
0
Num Hdonors
4
Drug Likeness
0.582
Num Hacceptors
6
Isomeric Smiles
CC(=O)NCCC1=CC2=C(C=C1)O[C@@H]([C@H](O2)NC(=O)C)C3=CC(=C(C=C3)O)O
Molecule Weight
386.44
Canonical Smiles
CC(=O)NCCC1=CC2=C(C=C1)OC(C(O2)NC(=O)C)C3=CC(=C(C=C3)O)O
Herb Alias Names
N-Acetyldopamine dimer-3CHEMBL3425986315188-81-9BDBM50084274HY-N10646CS-0621385N-[2-[(2R,3S)-3-acetamido-2-(3,4-dihydroxyphenyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethyl]acetamide
Molecular Weight
386.44
Molecular Formula
C20H22N2O6
Num Rotatable Bonds
5