ITCMDBv1
IngredientID 24557

Lignan

C25H30O8

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Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Meta-analysis: 2Target: 12Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24557
Core Entity Id
30484
Source Entity Count
1
Preferred Name
Lignan
Name En
Pubchem Id
261166
Smiles Canonical
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Molecular Formula
C25H30O8
Molecular Weight
458.5070
Inchikey
PEIBIXYUYBVLDS-UHFFFAOYSA-N
Inchi
InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3
Isomeric Smiles
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Cas Id
Ob Score
43.3180
Mol Logp
3.8732
Num H Donors
0
Num H Acceptors
8
Num Rotatable Bonds
8
Drug Likeness
0.5510
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
Lignan
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lignan
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lignan
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lignan
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
lignan
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lignan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6549-68-4
Role
alias
Source
HERB_v2
Preferred
No
Name
6549-68-4
Role
alias
Source
TCMBank
Preferred
No
Name
6549-68-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6549-68-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L64PD
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L64PD
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6N8A
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q6N8A
Role
alias
Source
TCMBank
Preferred
No
Name
AK642709
Role
alias
Source
SymMap_v2
Preferred
No
Name
AK642709
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS030600072
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS030600072
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:25036
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:25036
Role
alias
Source
itcmdb_public
Preferred
No
Name
CTK5C2772
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK5C2772
Role
alias
Source
TCMBank
Preferred
No
Name
DTXCID90245084
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID90245084
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90293944
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID90293944
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90293944
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID90293944
Role
alias
Source
itcmdb_public
Preferred
No
Name
J3.625.444K
Role
alias
Source
SymMap_v2
Preferred
No
Name
J3.625.444K
Role
alias
Source
TCMBank
Preferred
No
Name
Lignan
Role
alias
Source
SymMap_v2
Preferred
No
Name
Lignan
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-93090
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC93090
Role
alias
Source
TCMBank
Preferred
No
Name
NSC93090
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC93090
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL30935
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL30935
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL30935
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL30935
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Role
alias
Source
TCMBank
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Role
alias
Source
SymMap_v2
Preferred
No
Name
ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate
Role
alias
Source
HERB_v2
Preferred
No

Aliases

Additional names normalized into the restored final schema.

6549-68-4AC1L64PDAC1Q6N8AAK642709AKOS030600072CHEBI:25036CTK5C2772DTXCID90245084DTXSID90293944J3.625.444KNSC-93090NSC93090SCHEMBL30935ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenylethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylateethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylate

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN033165
Npass
NPC291079
Tcmid
25122
Tcmsp
MOL002695
Sym Map
SMIT00163
Tcm Id
2983
Pub Chem
261166
Tcmbank
TCMBANKIN030975
Etcm Ingredient
lignan
Itcmdb Generated
ITX-INGREDIENT-0E84E91B68FE

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C25H30O8/c1-8-33-25(27)21-13(2)23(26)16-12-18(29-4)17(28-3)11-15(16)22(21)14-9-19(30-5)24(32-7)20(10-14)31-6/h9-13,21-22H,8H2,1-7H3
Mol Wt
458.5070000000003
Smiles
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Mol Log P
3.873200000000002
Version
v1,v2
In Ch Ikey
PEIBIXYUYBVLDS-UHFFFAOYSA-N
Ob Score
43.31843.3181598943.31816
Suppress
0
Num Hdonors
0
Drug Likeness
0.551
Num Hacceptors
8
Isomeric Smiles
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Molecule Weight
458.55
Canonical Smiles
CCOC(=O)C1C(C(=O)C2=CC(=C(C=C2C1C3=CC(=C(C(=C3)OC)OC)OC)OC)OC)C
Herb Alias Names
6549-68-4ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydronaphthalene-2-carboxylateNSC93090DTXSID90293944ethyl 6,7-dimethoxy-3-methyl-4-oxo-1-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1H-naphthalene-2-carboxylateSCHEMBL30935CHEBI:25036DTXCID90245084NSC-93090
Molecular Weight
458.190
Molecular Weight
458.5 g/mol
Molecular Formula
C25H30O8
Molecular Formula
C25H30O8
Molecular Formula
C25H30O8
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.197
Quantitative Estimate Of Drug Likeness（Qed）
0.450