ITCMDBv1
IngredientID 7083

(?)-5'-methoxyisolariciresinol

C21H26O7

Back to Browse

Relationship Network

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

Click a node to open it in a new tab
Herb: 3Ingredient: 1Target: 12Links: 15
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
7083
Core Entity Id
11055
Source Entity Count
1
Preferred Name
(?)-5'-methoxyisolariciresinol
Name En
Pubchem Id
131934
Smiles Canonical
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)CO
Molecular Formula
C21H26O7
Molecular Weight
390.4320
Inchikey
JUJIQKRWLCSYQD-WAWZGNHOSA-N
Inchi
InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)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[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC
Cas Id
Ob Score
5.9090
Mol Logp
2.0286
Num H Donors
3
Num H Acceptors
7
Num Rotatable Bonds
6
Drug Likeness
0.5980
Polar Surface Area
108.6100
Molecular Volume
318.9800
Alogp
2.2810

Names

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

Name
(-)-5'-Methoxyisolariciresinol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-5'-Methoxyisolariciresinol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(-)-5'-methoxyisolariciresinol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(-)-5'-methoxyisolariciresinol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-5'-methoxyisolariciresinol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-methoxy-(+)-isolariciresinol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Yunnan Gaultheria
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-5'-methoxyisolariciresinol
Role
alias
Source
TCMBank
Preferred
No
Name
(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(7S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(7S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
136051-41-7
Role
alias
Source
HERB_v2
Preferred
No
Name
136051-41-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(4-Hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-tetrahydrofuran-3-methanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-Hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-tetrahydrofuran-3-methanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Furanmethanol, tetrahydro-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-2-(4-hydroxy-3-methoxyphenyl)-, (2S-(2alpha,3beta,4beta))-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Furanmethanol, tetrahydro-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-2-(4-hydroxy-3-methoxyphenyl)-, (2S-(2alpha,3beta,4beta))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl)methyl)-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl)methyl)-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSY47
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSY47
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:67648
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:67648
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL519006
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL519006
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID8082129
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID8082129
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50159638
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50159638
Role
alias
Source
HERB_v2
Preferred
No
Name
Justiciresinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Justiciresinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27136119
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27136119
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(-)-5'-Methoxyisolariciresinol5-methoxy-(+)-isolariciresinolYunnan Gaultheria(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol(7S)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-ol136051-41-72-(4-Hydroxy-3-methoxyphenyl)-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-tetrahydrofuran-3-methanol3-Furanmethanol, tetrahydro-4-((4-hydroxy-3,5-dimethoxyphenyl)methyl)-2-(4-hydroxy-3-methoxyphenyl)-, (2S-(2alpha,3beta,4beta))-4-(((3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)tetrahydrofuran-3-yl)methyl)-2,6-dimethoxyphenol4-[[(3R,4R,5S)-5-(4-hydroxy-3-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methyl]-2,6-dimethoxyphenolAC1NSY47CHEBI:67648CHEMBL519006DTXCID8082129DTXSID50159638JusticiresinolQ27136119

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN011759HBIN011760
Npass
NPC282833NPC64485
Tcmid
1396931553
Tcmsp
MOL003407
Sym Map
SMIT01030
Pub Chem
13193470697973
Tcmbank
TCMBANKIN002719TCMBANKIN013782TCMBANKIN039277
Etcm Ingredient
(-)-5'-Methoxyisolariciresinol5-methoxy-(+)-isolariciresinol
Itcmdb Generated
ITX-INGREDIENT-421952EC4202ITX-INGREDIENT-741DAF8BB3E5ITX-INGREDIENT-8F01A5FEFD43

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.50862
Jx
2.16652
Jy
2.26484
Bic
0.67866
Cic
1.29873
Phi
6.46531
Sic
0.72984
Log D
2.238
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
2.281
Chi 0
20.4219
Chi 1
13.4806
Chi 2
11.5217
In Ch I
InChI=1S/C21H26O7/c1-25-17-9-13(4-5-16(17)23)21-15(10-22)14(11-28-21)6-12-7-18(26-2)20(24)19(8-12)27-3/h4-5,7-9,14-15,21-24H,6,10-11H2,1-3H3/t14-,15-,21+/m0/s1InChI=1S/C21H26O7/c1-26-17-5-11-4-13(9-22)15(10-23)20(14(11)8-16(17)24)12-6-18(27-2)21(25)19(7-12)28-3/h5-8,13,15,20,22-25H,4,9-10H2,1-3H3/t13-,15-,20-/m1/s1
Mol Wt
390.4320000000001
Pmi X
393.462
Energy
41.69
Sc 3 C
11
Sc 3 P
62
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)COCOC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC
Zagreb
146
Chi 3 C
1.81142
Chi 3 P
10.6708
Chi V 0
16.1764
Chi V 1
9.0485
Chi V 2
6.96777
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.39646
Mol Log P
2.02862.662300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
103.761
Chi 3 Ch
0
Dipole X
3.86352
Dipole Y
2.74773
Dipole Z
-0.11954
Iac Mean
1.41967
In Ch Ikey
JUJIQKRWLCSYQD-WAWZGNHOSA-NLNRXVGSOOWBFAI-VFCRVFHLSA-N
Is Chiral
0
Ob Score
5.9095.9090817735.909082
Suppress
0
Tcm Name
滇白珠树
Chi V 3 C
0.96493
Chi V 3 P
5.59809
Es Sum D O
0
Es Sum T N
0
E Adj Equ
409.272
E Adj Mag
552.659
Hba Count
3
Hbd Count
4
Iac Total
76.6623
Jurs Rasa
0.60551
Jurs Rncg
0.142
Jurs Rncs
6.99925
Jurs Rpcg
0.16763
Jurs Rpcs
1.21467
Jurs Rpsa
0.39448
Jurs Sasa
564.409
Jurs Tasa
341.76
Jurs Tpsa
222.65
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
109.608
Shadow Xz
46.2223
Shadow Yz
40.8748
Shadow Nu
3.10553
Tcm Name2
DIAN BAI ZHU SHU
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/5417.mol2/TCM_database/2007_3d_all/13976.mol2
Reference
815
Chi V 3 Ch
0
Dipole Mag
4.74248
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
40.622
Es Sum Ss O
15.783
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.883
Kappa 2 Am
8.66869
Kappa 3 Am
3.73522
Num Hdonors
34
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
6.787
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.246
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.38
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-70.2467
Jurs Dpsa 3
97.4132
Jurs Fnsa 1
0.56223
Jurs Fnsa 2
-1.56781
Jurs Fnsa 3
-0.1498
Jurs Fpsa 1
0.43776
Jurs Fpsa 2
0.34581
Jurs Fpsa 3
0.02279
Jurs Pnsa 1
317.328
Jurs Pnsa 2
-884.881
Jurs Pnsa 3
-84.5481
Jurs Ppsa 1
247.081
Jurs Ppsa 3
12.8651
Jurs Wnsa 1
179.103
Jurs Wnsa 2
-499.435
Jurs Wnsa 3
-47.7197
Jurs Wpsa 1
139.455
Jurs Wpsa 3
7.2612
Num Pi Bonds
0
Tcm Name En
Yunnan Gaultheria
Admet Psa 2 D
110.052
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.32
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.808
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
4
Admet Alog P98
2.281
Admet Ext Ppb
2.88134
Drug Likeness
0.5980.669
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
7
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.15237
Shadow Xyfrac
0.63981
Shadow Xzfrac
0.69965
Shadow Yzfrac
0.74097
Strain Energy
35.29
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
390.168
Molecular Sasa
604.146
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.3236
Shadow Ylength
11.9601
Shadow Zlength
4.61229
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OCCOC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]([C@H](CC3=CC(=C(C=C23)O)OC)CO)CO
Molecular Savol
527.066
Molecule Weight
390.47
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.26698
Admet Solubility
-2.957
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CC3=CC(=C(C=C23)O)OC)CO)COCOC1=CC(=CC(=C1O)OC)CC2COC(C2CO)C3=CC(=C(C=C3)O)OC
Herb Alias Names
CHEBI:67648(6S,7S,8R)-8-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-bis(hydroxymethyl)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-olQ27136119
Minimized Energy
6.4
Molecular Weight
390.170
Molecular Volume
318.98
Molecular Weight
390.4 g/mol
Molecule Formula
C21H26O7
Num Macro Chains
0
Molecular Formula
C21H26O7
Molecular Formula
C21H26O7
Molecular Formula
C21H26O7
Num Rotatable Bonds
67
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
176.75
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-3.243
Admet Ext Hepatotoxic
2.3648
Admet Unknown Alog P98
0
Molecular Surface Area
401.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
108.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.292
Admet Ext Ppb Applicability#Md
10.7822
Fda Maximum Daily Dose (Fdamdd)
0.5850.902
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9608
Admet Ext Ppb Applicability#Mdpvalue
0.600065
Molecular Fractional Polar Surface Area
0.27
Admet Ext Hepatotoxic Applicability#Md
9.8971
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2.9e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.111761
Quantitative Estimate Of Drug Likeness（Qed）
0.598