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Herb: 4Ingredient: 1Target: 7Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17150
- Core Entity Id
- 22232
- Source Entity Count
- 1
- Preferred Name
- (?)-dihydroguaiareticacid
- Name En
- Pubchem Id
- 11602375
- Smiles Canonical
- COc1ccc(C[C@@H](C)[C@H](C)Cc2ccc(OC)c(OC)c2)cc1OC
- Molecular Formula
- C20H26O4
- Molecular Weight
- 330.4240
- Inchikey
- ADFOLUXMYYCTRR-ZIAGYGMSSA-N
- Inchi
- InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
- Isomeric Smiles
- C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)O)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.1724
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.8000
- Polar Surface Area
- 36.9200
- Molecular Volume
- 322.7600
- Alogp
- 5.6110
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-dihydroguaiaretic,acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-dihydroguaiareticacid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(?)-dihydroguaiareticacid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(−)-Dihydroguaiaretic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
梅州三白草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MEI ZHOU SAN BAI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lizard’s-tail
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-dihydroguaiaretic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-dihydroguaiaretic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
124649-78-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
124649-78-1
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL375927
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL375927
Role
alias
Source
HERB_v2
Preferred
No
Name
G8DW2Y2JBT
Role
alias
Source
itcmdb_public
Preferred
No
Name
G8DW2Y2JBT
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4,4'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis(2-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4,4'-[(2R,3R)-2,3-dimethyl-1,4-butanediyl]bis[2-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G8DW2Y2JBT
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-G8DW2Y2JBT
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-dihydroguaiaretic,acid(−)-Dihydroguaiaretic acid梅州三白草红藤MEI ZHOU SAN BAI CAOLizard’s-tailSargentodoxa cuneata(-)-dihydroguaiaretic acid124649-78-14-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenolCHEMBL375927G8DW2Y2JBTPhenol, 4,4'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis(2-methoxy-Phenol, 4,4'-[(2R,3R)-2,3-dimethyl-1,4-butanediyl]bis[2-methoxy-UNII-G8DW2Y2JBT2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN023895
Npass
NPC242885
Tcmid
5623
Pub Chem
11602375
Tcmbank
TCMBANKIN011936TCMBANKIN019644
Etcm Ingredient
(+)-dihydroguaiaretic acid(+)-dihydroguaiaretic,acid(-)-Dihydroguaiaretic aciddihydroguaiaretic acid
Itcmdb Generated
ITX-INGREDIENT-0EF17075568FITX-INGREDIENT-30400A1EAD6FITX-INGREDIENT-6A75415BFC05ITX-INGREDIENT-BC079CEABE40ITX-INGREDIENT-C8B134978F3BITX-INGREDIENT-EB0895482C7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.08505
Jx
1.98341
Jy
2.06289
Bic
0.61158
Cic
1.61538
Phi
7.78787
Sic
0.65633
Log D
5.611
Sc 0
26
Sc 1
27
Sc 2
36
Alog P
5.611
Chi 0
19.1041
Chi 1
12.5151
Chi 2
10.4574
In Ch I
InChI=1S/C20H26O4/c1-13(9-15-5-7-17(21)19(11-15)23-3)14(2)10-16-6-8-18(22)20(12-16)24-4/h5-8,11-14,21-22H,9-10H2,1-4H3/t13-,14-/m1/s1
Mol Wt
330.424
Pmi X
284.916
Energy
48.22
Sc 3 C
8
Sc 3 P
46
Smiles
c1(OC([H])([H])[H])c([H])c([H])c(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])c2c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c2[H])c([H])c1OC([H])([H])[H]
Zagreb
126
37 Flag
37
Chi 3 C
1.54631
Chi 3 P
8.97605
Chi V 0
16.666
Chi V 1
8.93719
Chi V 2
6.74148
C Count
22
Kappa 1
22.2908
Kappa 2
11.1111
Kappa 3
6.26086
Mol Log P
4.172400000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
104.548
Chi 3 Ch
0
Dipole X
2.47466
Dipole Y
-0.48252
Dipole Z
-0.12189
Iac Mean
1.28388
In Ch Ikey
ADFOLUXMYYCTRR-ZIAGYGMSSA-N
Is Chiral
0
Tcm Name
梅州三白草红藤
Admet Bbb
1.015
Chi V 3 C
0.9428
Chi V 3 P
4.98266
Es Sum D O
0
Es Sum T N
0
E Adj Equ
339.036
E Adj Mag
444.235
Hba Count
4
Hbd Count
0
Iac Total
71.8976
Jurs Rasa
0.90488
Jurs Rncg
0.17806
Jurs Rncs
1.18287
Jurs Rpcg
0.1783
Jurs Rpcs
1.11969
Jurs Rpsa
0.09511
Jurs Sasa
567.728
Jurs Tasa
513.726
Jurs Tpsa
54.0017
Num Atoms
26
Num Bonds
27
Num Rings
2
Shadow Xy
107.411
Shadow Xz
47.8636
Shadow Yz
44.115
Shadow Nu
3.00248
Tcm Name2
MEI ZHOU SAN BAI CAO
V Adj Equ
271.591
V Adj Mag
310.764
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/(+)-dihydroguaiaretic acid.mol2/TCM_database/2007_3d_all/05624.mol2
Reference
3959
Chi V 3 Ch
0
Dipole Mag
2.5242
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
0
Es Sum Ss O
21.454
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5902
Kappa 2 Am
9.83403
Kappa 3 Am
5.38749
Num Hdonors
2
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.304
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.614
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
11.246
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-36.8533
Jurs Dpsa 3
43.0595
Jurs Fnsa 1
0.53245
Jurs Fnsa 2
-1.03631
Jurs Fnsa 3
-0.05322
Jurs Fpsa 1
0.46754
Jurs Fpsa 2
0.27544
Jurs Fpsa 3
0.02262
Jurs Pnsa 1
302.291
Jurs Pnsa 2
-588.338
Jurs Pnsa 3
-30.213
Jurs Ppsa 1
265.437
Jurs Ppsa 3
12.8465
Jurs Wnsa 1
171.619
Jurs Wnsa 2
-334.016
Jurs Wnsa 3
-17.1528
Jurs Wpsa 1
150.696
Jurs Wpsa 3
7.2933
Num Pi Bonds
0
Tcm Name En
Lizard’s-tailSargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
35.72
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
0
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.989
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.057
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
5.611
Admet Ext Ppb
4.91206
Drug Likeness
0.8
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
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
6
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
4
Num Fragments
1
Num Hydrogens
30
Num Ring Bonds
12
Organic Count
26
Rad Of Gyration
3.11128
Shadow Xyfrac
0.60035
Shadow Xzfrac
0.6654
Shadow Yzfrac
0.74032
Strain Energy
41.15
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
358.214
Molecular Sasa
620.306
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.696
Shadow Ylength
12.1743
Shadow Zlength
4.89462
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
0
Isomeric Smiles
C[C@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C=C2)O)OC
Molecular Savol
535.974
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.352153
Admet Solubility
-5.845
Canonical Smiles
CC(CC1=CC(=C(C=C1)O)OC)C(C)CC2=CC(=C(C=C2)O)OC
Herb Alias Names
(-)-dihydroguaiaretic acid124649-78-1G8DW2Y2JBTDihydroguaiaretic acid, (-)-UNII-G8DW2Y2JBTDihydroguaiaretic acid4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenolCHEMBL375927Phenol, 4,4'-[(2R,3R)-2,3-dimethyl-1,4-butanediyl]bis[2-methoxy-Phenol, 4,4'-((2R,3R)-2,3-dimethyl-1,4-butanediyl)bis(2-methoxy-
Minimized Energy
7.07
Molecular Weight
328.200330.180358.210
Molecular Volume
322.76
Molecular Weight
358.471
Num Macro Chains
0
Molecular Formula
C20H26O4C21H28O3C22H30O4
Molecular Formula
C22H30O4
Molecular Formula
C20H26O4
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
27
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
40.7742
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
2
Molecular Solubility
-6.634
Admet Ext Hepatotoxic
-1.4539
Admet Unknown Alog P98
0
Molecular Surface Area
415.08
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
36.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.065
Admet Ext Ppb Applicability#Md
7.73906
Fda Maximum Daily Dose (Fdamdd)
0.0520.1710.282
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.5282
Admet Ext Ppb Applicability#Mdpvalue
0.999998
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
8.8332
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.54192
Quantitative Estimate Of Drug Likeness（Qed）
0.6460.7950.800