ITCMDBv1
IngredientID 19189

Fetidine

C40H46N2O8

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Relationship Network

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Herb: 8Ingredient: 1Links: 8
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
19189
Core Entity Id
24509
Source Entity Count
1
Preferred Name
Fetidine
Name En
Pubchem Id
442233
Smiles Canonical
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Molecular Formula
C40H46N2O8
Molecular Weight
682.8140
Inchikey
IBHSRCBKJMEBQB-VMPREFPWSA-N
Inchi
InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Cas Id
Ob Score
Mol Logp
6.7599
Num H Donors
1
Num H Acceptors
10
Num Rotatable Bonds
10
Drug Likeness
0.1940
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Fetidine
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Fetidine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fetidine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fetidine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fetidine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
fetidine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxy-phenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7072-86-8
Role
alias
Source
SymMap_v2
Preferred
No
Name
7072-86-8
Role
alias
Source
TCMBank
Preferred
No
Name
7072-86-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
7072-86-8
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9CGQ
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9CGQ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L9CGQ
Role
alias
Source
TCMBank
Preferred
No
Name
C09441
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09441
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09441
Role
alias
Source
HERB_v2
Preferred
No
Name
C09441
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5049
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:5049
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10331776
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID10331776
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10331776
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10331776
Role
alias
Source
itcmdb_public
Preferred
No
Name
Fetidine
Role
alias
Source
SymMap_v2
Preferred
No
Name
Fetidine
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2989372
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2989372
Role
alias
Source
SymMap_v2
Preferred
No
Name
SureCN2989372
Role
alias
Source
HERB_v2
Preferred
No
Name
SureCN2989372
Role
alias
Source
SymMap_v2
Preferred
No
Name
SureCN2989372
Role
alias
Source
itcmdb_public
Preferred
No
Name
SureCN2989372
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxy-phenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1-ol(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-ol(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol7072-86-8AC1L9CGQC09441CHEBI:5049DTXSID10331776SCHEMBL2989372SureCN2989372

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN026486
Npass
NPC240343
Tcmid
7792
Sym Map
SMIT15399
Tcm Id
226384363
Pub Chem
442233
Tcmbank
TCMBANKIN045236
Etcm Ingredient
Fetidine
Itcmdb Generated
ITX-INGREDIENT-2313175F1671

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C40H46N2O8/c1-41-13-11-22-17-31(45-4)32(46-5)20-26(22)28(41)15-24-9-10-30(44-3)40(49-8)39(24)50-34-19-25-16-29-36-23(12-14-42(29)2)18-35(48-7)38(43)37(36)27(25)21-33(34)47-6/h9-10,17-21,28-29,43H,11-16H2,1-8H3/t28-,29-/m0/s1
Mol Wt
682.8140000000002
Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Mol Log P
6.75990000000001
Version
v1,v2
In Ch Ikey
IBHSRCBKJMEBQB-VMPREFPWSA-N
Suppress
0
Mol2 Path
/TCM_database/2003_3d_all/3078.mol2
Reference
6, 658, 660
Num Hdonors
1
Drug Likeness
0.194
Num Hacceptors
10
Isomeric Smiles
CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Canonical Smiles
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
Herb Alias Names
7072-86-8DTXSID10331776C09441(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol(6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxy-phenoxy]-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1-olAC1L9CGQ(6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxy-phenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline-1-ol(6aS)-9-(6-(((1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl)-2,3-dimethoxyphenoxy)-2,10-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinolin-1-olSureCN2989372
Molecular Weight
682.330
Molecular Weight
682.8 g/mol
Molecule Formula
C40H46N2O8
Molecular Formula
C40H46N2O8
Molecular Formula
C40H46N2O8
Molecular Formula
C40H46N2O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.941
Quantitative Estimate Of Drug Likeness（Qed）
0.194