IngredientID 5528
4-[(2s,3r)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
C20H22O6
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Herb: 3Ingredient: 1Target: 12Links: 15
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 5528
- Core Entity Id
- 9336
- Source Entity Count
- 1
- Preferred Name
- 4-[(2s,3r)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
- Name En
- Pubchem Id
- 11824478
- Smiles Canonical
- COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
- Molecular Formula
- C20H22O6
- Molecular Weight
- 358.3900
- Inchikey
- KUSXBOZNRPQEON-LNFBDUAVSA-N
- Inchi
- InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
- Cas Id
- 4263-87-0
- Ob Score
- 50.7550
- Mol Logp
- 2.6245
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.7360
- Polar Surface Area
- 88.3800
- Molecular Volume
- 293.2600
- Alogp
- 2.1880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
4-[(2S,3R)-5-[(E)-3-Hydroxyprop-1-Enyl]-7-Methoxy-3-Methylol-2,3-Dihydrobenzofuran-2-Yl]-2-Methoxy-Phenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(2S,3R)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-[(2S,3R)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
4-[(2s,3r)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-[(2s,3r)-5-[(e)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+)-DCA
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-DCA
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-Dehydrodiconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Dehydrodiconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-dehydrodiconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R)-dehydrodiconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-glycosmisic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R)-glycosmisic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,8R)-dehydrodiconiferyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S,8R)-dehydrodiconiferyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxy-phenol
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol
Role
alias
Source
TCMBank
Preferred
No
Name
97465-82-2
Role
alias
Source
HERB_v2
Preferred
No
Name
97465-82-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:143256
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:143256
Role
alias
Source
itcmdb_public
Preferred
No
Name
dehydrodiconiferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Eucommia ulmoides
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.补阳药(22-23)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yang-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-DCA(+)-Dehydrodiconiferyl alcohol(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enol(2S,3R)-dehydrodiconiferyl alcohol(2S,3R)-glycosmisic alcohol(7S,8R)-dehydrodiconiferyl alcohol4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxy-phenol4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydrobenzofuran-2-yl]-2-methoxyphenol97465-82-2CHEBI:143256dehydrodiconiferyl alcohol杜仲Eucommia ulmoides13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
4263-87-0
Herb
HBIN009891HBIN023008
Npass
NPC10737
Tcmid
27499
Tcmsp
MOL009053
Sym Map
SMIT10239
Pub Chem
11824478
Tcmbank
TCMBANKIN001872TCMBANKIN050348
Etcm Ingredient
4-[(2S,3R)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-3-methylol-2,3-dihydrobenzofuran-2-yl]-2-methoxy-phenoldehydrodiconiferyl alcohol
Itcmdb Generated
ITX-INGREDIENT-EA36BF1628B7ITX-INGREDIENT-184FDA937B6F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.74832
Jx
1.9719
Jy
2.06674
Bic
0.73077
Cic
0.95211
Phi
5.82734
Sic
0.79744
Log D
2.131
Sc 0
26
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
2.188
Chi 0
18.6814
Chi 1
12.6213
Chi 2
10.6661
In Ch I
InChI=1S/C20H22O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h3-6,8-10,15,19,21-23H,7,11H2,1-2H3/b4-3+/t15-,19+/m0/s1
Mol Wt
358.3900000000001
Pmi X
146.957
Cas Id
4263-87-0
Energy
60.9
Sc 3 C
9
Sc 3 P
55
Smiles
c1([H])c([H])c([C@@]2([H])[C@]([H])(C([H])([H])O[H])c(c([H])c(\C([H])=C([H])\C([H])([H])O[H])c([H])c3OC([H])([H])[H])c3O2)c([H])c(OC([H])([H])[H])c1O[H]
Zagreb
134
37 Flag
37
Chi 3 C
1.48415
Chi 3 P
9.53586
Chi V 0
14.6768
Chi V 1
8.26255
Chi V 2
5.98526
C Count
20
Kappa 1
20.727
Kappa 2
9.46745
Kappa 3
4.3795
Mol Log P
2.624500000000001
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
98.17
Chi 3 Ch
0
Dipole X
-1.21348
Dipole Y
-2.58412
Dipole Z
0.23869
Iac Mean
1.41713
In Ch Ikey
KUSXBOZNRPQEON-LNFBDUAVSA-N
Is Chiral
0
Ob Score
50.75550.75513650.75513649
Suppress
0
Tcm Name
杜仲
Admet Bbb
-0.89
Chi V 3 C
0.6951
Chi V 3 P
4.48028
Es Sum D O
0
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
3
Hbd Count
3
Iac Total
68.0224
Jurs Rasa
0.69075
Jurs Rncg
0.15766
Jurs Rncs
5.33829
Jurs Rpcg
0.14431
Jurs Rpcs
0.90625
Jurs Rpsa
0.30924
Jurs Sasa
570.292
Jurs Tasa
393.929
Jurs Tpsa
176.363
Num Atoms
26
Num Bonds
28
Num Rings
3
Shadow Xy
103.401
Shadow Xz
55.9356
Shadow Yz
29.2662
Shadow Nu
4.51505
V Adj Equ
278.585
V Adj Mag
325.212
Mol2 Path
/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/杜仲/Structure/dehydrodiconiferyl alcohol.mol2
Chi V 3 Ch
0
Dipole Mag
2.86481
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
28.802
Es Sum Ss O
16.746
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7228
Kappa 2 Am
8.09231
Kappa 3 Am
3.59651
Num Hdonors
3
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.729
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.002
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.418
Es Sum Dss C
0
Es Sum S Ch3
3.04
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-94.0021
Jurs Dpsa 3
85.4079
Jurs Fnsa 1
0.58241
Jurs Fnsa 2
-1.4612
Jurs Fnsa 3
-0.12632
Jurs Fpsa 1
0.41758
Jurs Fpsa 2
0.31755
Jurs Fpsa 3
0.02344
Jurs Pnsa 1
332.147
Jurs Pnsa 2
-833.305
Jurs Pnsa 3
-72.0359
Jurs Ppsa 1
238.145
Jurs Ppsa 3
13.372
Jurs Wnsa 1
189.421
Jurs Wnsa 2
-475.227
Jurs Wnsa 3
-41.0815
Jurs Wpsa 1
135.812
Jurs Wpsa 3
7.62594
Num Pi Bonds
0
Tcm Name En
Eucommia ulmoides
Level1 Name
13.补虚药(60-62)
Level2 Name
2.补阳药(22-23)
Admet Psa 2 D
89.236
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
3
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.175
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.731
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
3
Admet Alog P98
2.188
Admet Ext Ppb
-1.94431
Drug Likeness
0.736
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
2
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
6
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
16
Organic Count
26
Rad Of Gyration
3.52659
Shadow Xyfrac
0.58327
Shadow Xzfrac
0.74295
Shadow Yzfrac
0.74538
Strain Energy
36.65
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
358.142
Molecular Sasa
572.963
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
18.4371
Shadow Ylength
9.61513
Shadow Zlength
4.08347
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yang-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)/C=C/CO
Molecular Savol
503.598
Molecule Weight
358.42
Num Atom Classes
26
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.76988
Admet Solubility
-2.711
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CCO
Herb Alias Names
(+)-Dehydrodiconiferyl alcohol97465-82-2(+)-DCA(2S,3R)-glycosmisic alcoholCHEBI:143256(2S,3R)-dehydrodiconiferyl alcohol(7S,8R)-dehydrodiconiferyl alcohol(+)-(2S,3R)-dehydrodiconiferyl alcohol4-[(2S,3R)-3-(hydroxymethyl)-5-[(E)-3-hydroxyprop-1-enyl]-7-methoxy-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol(2E)-3-[(2S,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enol
Minimized Energy
24.25
Molecular Weight
358.140
Molecular Volume
293.26
Molecular Weight
358.39
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Rotatable Bonds
6
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
26
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
141.248
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.828
Admet Ext Hepatotoxic
-8.16022
Admet Unknown Alog P98
0
Molecular Surface Area
364.9
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
88.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.246
Admet Ext Ppb Applicability#Md
11.9034
Fda Maximum Daily Dose (Fdamdd)
0.834
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.186
Admet Ext Ppb Applicability#Mdpvalue
0.116756
Molecular Fractional Polar Surface Area
0.242
Admet Ext Hepatotoxic Applicability#Md
12.6499
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.736