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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18560
- Core Entity Id
- 23807
- Source Entity Count
- 1
- Preferred Name
- Erythro-dihydroxydehydrodiconiferyl alcohol
- Name En
- Pubchem Id
- 21637748
- Smiles Canonical
- COC1=C(C=CC(=C1)C2C(C3=CC(=CC(=C3O2)OC)C(C(CO)O)O)CO)O
- Molecular Formula
- C20H24O8
- Molecular Weight
- 392.4040
- Inchikey
- APJXMEVQVACVMD-LLBUTXAOSA-N
- Inchi
- InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15+,18+,19+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)[C@H]([C@@H](CO)O)O
- Cas Id
- Ob Score
- 27.8516
- Mol Logp
- 1.0056
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.4720
- Polar Surface Area
- 128.8400
- Molecular Volume
- 307.3200
- Alogp
- 0.6980
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Erythro-Dihydroxydehydrodiconiferyl Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Erythro-dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Erythro-dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Threo-dihydroxydehydrodiconiferyl alcohol;erythro-dihydroxydehydrodiconiferyl alcohol;erytho-dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
erythro-Dihydroxydehydrodiconiferyl alcohol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
erythro-dihydroxydehydro-di-coniferyl alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
杜仲
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DU ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Eucommia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-[(3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triol
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSV83
Role
alias
Source
TCMBank
Preferred
No
Name
Erytho-dihydroxydehydrodiconiferyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
erythro-dihydroxydehydrodiconiferyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Threo-dihydroxydehydrodiconiferyl alcohol;erythro-dihydroxydehydrodiconiferyl alcohol;erytho-dihydroxydehydrodiconiferyl alcoholerythro-dihydroxydehydro-di-coniferyl alcohol杜仲DU ZHONGEucommia1-[(3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,2,3-triolAC1NSV83Erytho-dihydroxydehydrodiconiferyl alcohol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025686HBIN025715
Tcmid
309545801
Sym Map
SMIT15104
Pub Chem
21637748
Tcmbank
TCMBANKIN024912TCMBANKIN061603TCMBANKIN030013
Etcm Ingredient
erythro-dihydroxydehydro-di-coniferyl alcoholErytho-dihydroxydehydrodiconiferyl alcohol
Itcmdb Generated
ITX-INGREDIENT-09D7BDC1B39DITX-INGREDIENT-2782881253FDITX-INGREDIENT-F59B5A15B5BAITX-INGREDIENT-03FA3077E5B0ITX-INGREDIENT-5597B77BA592
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.85182
Jx
1.96363
Jy
2.07103
Bic
0.74504
Cic
0.95553
Phi
6.43416
Sic
0.80123
Log D
0.641
Sc 0
28
Sc 1
30
Sc 2
43
Type
Other ingredients
Alog P
0.698
Chi 0
20.4219
Chi 1
13.4426
Chi 2
11.6626
In Ch I
InChI=1S/C20H24O8/c1-26-16-6-10(3-4-14(16)23)19-13(8-21)12-5-11(18(25)15(24)9-22)7-17(27-2)20(12)28-19/h3-7,13,15,18-19,21-25H,8-9H2,1-2H3/t13-,15+,18+,19+/m0/s1
Mol Wt
392.4040000000001
Pmi X
244.566
Energy
61.09
Sc 3 C
11
Sc 3 P
61
Smiles
COC1=C(C=CC(=C1)C2C(C3=CC(=CC(=C3O2)OC)C(C(CO)O)O)CO)O
Zagreb
146
Chi 3 C
1.87485
Chi 3 P
10.7939
Chi V 0
15.5712
Chi V 1
8.77895
Chi V 2
6.59507
Kappa 1
22.68
Kappa 2
9.87128
Kappa 3
4.54179
Mol Log P
1.005599999999999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
99.776
Chi 3 Ch
0
Dipole X
-4.1081
Dipole Y
-0.29734
Dipole Z
-2.23595
Iac Mean
1.46048
In Ch Ikey
APJXMEVQVACVMD-LLBUTXAOSA-N
Is Chiral
0
Ob Score
27.85159
Suppress
0
Tcm Name
杜仲
Chi V 3 C
0.87505
Chi V 3 P
4.95761
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
5
Iac Total
75.9452
Jurs Rasa
0.59281
Jurs Rncg
0.12509
Jurs Rncs
4.31605
Jurs Rpcg
0.11139
Jurs Rpcs
0.64572
Jurs Rpsa
0.40718
Jurs Sasa
589.952
Jurs Tasa
349.73
Jurs Tpsa
240.222
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
106.904
Shadow Xz
54.3474
Shadow Yz
37.0492
Shadow Nu
3.41828
Tcm Name2
DU ZHONG
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/05802.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
4.6866
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
48.989
Es Sum Ss O
16.587
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.844
Kappa 2 Am
8.64307
Kappa 3 Am
3.84834
Num Hdonors
5
Num Chains
8
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
7.94
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.661
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
2.887
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-87.5771
Jurs Dpsa 3
109.171
Jurs Fnsa 1
0.57422
Jurs Fnsa 2
-1.81569
Jurs Fnsa 3
-0.15878
Jurs Fpsa 1
0.42577
Jurs Fpsa 2
0.41939
Jurs Fpsa 3
0.02627
Jurs Pnsa 1
338.764
Jurs Pnsa 2
-1071.16
Jurs Pnsa 3
-93.6691
Jurs Ppsa 1
251.187
Jurs Ppsa 3
15.5021
Jurs Wnsa 1
199.855
Jurs Wnsa 2
-631.935
Jurs Wnsa 3
-55.2602
Jurs Wpsa 1
148.188
Jurs Wpsa 3
9.14546
Num Pi Bonds
0
Tcm Name En
Eucommia
Admet Psa 2 D
130.867
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
5
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.845
Es Sum Ss Nh2
0
Es Sum Sss Ch
-3.722
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
0.699
Admet Ext Ppb
-7.32867
Drug Likeness
0.472
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
0
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
8
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.49157
Shadow Xyfrac
0.58003
Shadow Xzfrac
0.67855
Shadow Yzfrac
0.68714
Strain Energy
37.44
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
392.147
Molecular Sasa
589.878
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.5463
Shadow Ylength
11.1388
Shadow Zlength
4.84052
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C=C3)O)OC)[C@H]([C@@H](CO)O)O
Molecular Savol
516.422
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.29619
Admet Solubility
-1.726
Canonical Smiles
COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C(C(CO)O)O
Minimized Energy
23.65
Molecular Weight
392.150
Molecular Volume
307.32
Molecular Weight
392.44
Molecule Formula
C20H24O8
Num Macro Chains
0
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Molecular Formula
C20H24O8
Num Rotatable Bonds
7
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
7
Molecular Polar Sasa
212.251
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.564
Admet Ext Hepatotoxic
-5.6986
Admet Unknown Alog P98
0
Molecular Surface Area
391
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
128.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
11.7201
Fda Maximum Daily Dose (Fdamdd)
0.113
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.5568
Admet Ext Ppb Applicability#Mdpvalue
0.168476
Molecular Fractional Polar Surface Area
0.329
Admet Ext Hepatotoxic Applicability#Md
9.1827
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.367307
Quantitative Estimate Of Drug Likeness（Qed）
0.472