ITCMDBv1
IngredientID 38014

1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-n1,n2-bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamide

C38H40N2O10

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
38014
Core Entity Id
61115
Source Entity Count
1
Preferred Name
1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-n1,n2-bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamide
Name En
Pubchem Id
45360150
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O
Molecular Formula
C38H40N2O10
Molecular Weight
684.7420
Inchikey
IFNFMIMLJKQPGW-ZQWAWDFXSA-N
Inchi
InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)/t31-,33-/m1/s1
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O
Cas Id
Ob Score
Mol Logp
4.4063
Num H Donors
6
Num H Acceptors
10
Num Rotatable Bonds
13
Drug Likeness
0.1180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-N1,N2- bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-n1,n2-bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-n1,n2-bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
C38H40N2O10
Role
alias
Source
HERB_v2
Preferred
No
Name
C38H40N2O10
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,2-dihydro-6,8-dimethoxy-7-1-(3,5-dimethoxy-4-hydroxyphenyl)-N1,N2- bis-［2-(4-hydroxyphenyl)ethyl］-2,3-naphthalene dicarboxamideC38H40N2O10NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN000796
Tcmid
41394
Pub Chem
45360150
Tcmbank
TCMBANKIN030404

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C38H40N2O10/c1-47-28-19-24(20-29(48-2)34(28)43)31-32-23(18-30(49-3)35(44)36(32)50-4)17-27(37(45)39-15-13-21-5-9-25(41)10-6-21)33(31)38(46)40-16-14-22-7-11-26(42)12-8-22/h5-12,17-20,31,33,41-44H,13-16H2,1-4H3,(H,39,45)(H,40,46)/t31-,33-/m1/s1
Mol Wt
684.7420000000002
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O
Mol Log P
4.406300000000003
In Ch Ikey
IFNFMIMLJKQPGW-ZQWAWDFXSA-N
Num Hdonors
6
Drug Likeness
0.118
Num Hacceptors
10
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H](C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(=CC3=CC(=C(C(=C23)OC)O)OC)C(=O)NCCC4=CC=C(C=C4)O)C(=O)NCCC5=CC=C(C=C5)O
Herb Alias Names
C38H40N2O10NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide
Molecular Formula
C38H40N2O10
Molecular Formula
C38H40N2O10
Num Rotatable Bonds
13