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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7086
- Core Entity Id
- 11058
- Source Entity Count
- 1
- Preferred Name
- 5′-methoxylariciresinol
- Name En
- Pubchem Id
- 184458
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO
- Molecular Formula
- C21H26O7
- Molecular Weight
- 390.4320
- Inchikey
- CRMXIJILTLLGMR-VFCRVFHLSA-N
- Inchi
- InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO
- Cas Id
- Ob Score
- Mol Logp
- 2.6623
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.6690
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5'-Methoxylariciresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5'-methoxylariciresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5'-methoxylariciresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
5'-methoxylariciresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-5'-methoxylariciresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+-)-5'-Methoxylariciresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
105256-12-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
105256-12-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2s,3r,4r)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2s,3r,4r)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67651
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:67651
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20909400
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20909400
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5'-Methoxylariciresinol(+)-5'-methoxylariciresinol(+-)-5'-Methoxylariciresinol105256-12-03-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol4-[(2s,3r,4r)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenolCHEBI:67651DTXSID20909400
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011764HBIN011765
Npass
NPC486558
Tcmid
1397934051
Pub Chem
18445844559567
Tcmbank
TCMBANKIN018817TCMBANKIN041071
Etcm Ingredient
5'-Methoxylariciresinol
Itcmdb Generated
ITX-INGREDIENT-F6498E0B42BD
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H26O7/c1-25-17-7-12(4-5-16(17)23)6-14-11-28-21(15(14)10-22)13-8-18(26-2)20(24)19(9-13)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1
Mol Wt
390.4320000000001
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO
Mol Log P
2.662300000000001
In Ch Ikey
CRMXIJILTLLGMR-VFCRVFHLSA-N
Mol2 Path
/TCM_database/2007_3d_all/13986.mol2
Reference
4347
Num Hdonors
3
Drug Likeness
0.669
Num Hacceptors
7
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)CC3=CC(=C(C=C3)O)OC)CO
Herb Alias Names
105256-12-0(+)-5'-methoxylariciresinol5/'-Methoxylariciresinol4-[(2S,3R,4R)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-3-(hydroxymethyl)oxolan-2-yl]-2,6-dimethoxyphenol(+-)-5'-Methoxylariciresinol3-Furanmethanol,tetrahydro-2-(4-hydroxy-3,5-dimethoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]-,(2R,3S,4S)-rel-4-[(2s,3r,4r)-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl]-2,6-dimethoxyphenolCHEBI:67651DTXSID20909400
Molecular Weight
390.170
Molecular Weight
390.4 g/mol
Molecular Formula
C21H26O7
Molecular Formula
C21H26O7
Molecular Formula
C21H26O7
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.355
Quantitative Estimate Of Drug Likeness（Qed）
0.669