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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14804
- Core Entity Id
- 19619
- Source Entity Count
- 1
- Preferred Name
- Ciwujiatone
- Name En
- Pubchem Id
- 5315944
- Smiles Canonical
- COC1=CC(=CC(=C1O)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
- Molecular Formula
- C22H26O9
- Molecular Weight
- 434.4410
- Inchikey
- ANCVHDRNDJRUOT-FBJOKTGGSA-N
- Inchi
- InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
- Cas Id
- 218901-26-9
- Ob Score
- Mol Logp
- 2.3111
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5370
- Polar Surface Area
- 123.9100
- Molecular Volume
- 349.5100
- Alogp
- 1.7670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ciwujiatone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ciwujiatone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ciwujiatone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ciwujiatone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
ciwujiatone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone
Role
alias
Source
HERB_v2
Preferred
No
Name
218901-26-9
Role
alias
Source
HERB_v2
Preferred
No
Name
218901-26-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72252
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72252
Role
alias
Source
HERB_v2
Preferred
No
Name
刺五加
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CI WU JIA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyprickle Acanthopanax
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone218901-26-9DA-72252刺五加CI WU JIAManyprickle Acanthopanax
Cross References
Trusted external identifiers retained for this final record.
Cas
218901-26-9
Herb
HBIN021029
Npass
NPC277493
Tcmid
3783
Sym Map
SMIT23032
Tcm Id
5589
Pub Chem
5315944
Tcmbank
TCMBANKIN009423TCMBANKIN057868
Etcm Ingredient
Ciwujiatone
Itcmdb Generated
ITX-INGREDIENT-297D5102BB36ITX-INGREDIENT-34E1F120B287ITX-INGREDIENT-5A6CCB2FCE16
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.54743
Jx
1.86059
Jy
1.98033
Bic
0.66656
Cic
1.40676
Phi
7.52158
Sic
0.71604
Log D
1.648
Sc 0
31
Sc 1
33
Sc 2
47
Type
Other ingredients
Alog P
1.767
Chi 0
22.7064
Chi 1
14.8913
Chi 2
12.6908
In Ch I
InChI=1S/C22H26O9/c1-27-15-5-11(6-16(28-2)20(15)25)19(24)14-10-31-22(13(14)9-23)12-7-17(29-3)21(26)18(8-12)30-4/h5-8,13-14,22-23,25-26H,9-10H2,1-4H3/t13-,14-,22+/m0/s1
Mol Wt
434.4410000000002
Pmi X
261.662
Cas Id
218901-26-9
Energy
65.99
Sc 3 C
12
Sc 3 P
67
Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
Zagreb
160
Chi 3 C
1.98559
Chi 3 P
11.9228
Chi V 0
17.7468
Chi V 1
9.56134
Chi V 2
7.07451
Kappa 1
25.6198
Kappa 2
11.4215
Kappa 3
5.23947
Mol Log P
2.3111
Sc 3 Ch
0
Version
v2
Alog P Mr
110.281
Chi 3 Ch
0
Dipole X
-2.74534
Dipole Y
-5.249
Dipole Z
-0.7169
Iac Mean
1.46713
In Ch Ikey
ANCVHDRNDJRUOT-FBJOKTGGSA-N
Is Chiral
0
Suppress
0
Tcm Name
刺五加
Chi V 3 C
0.90796
Chi V 3 P
5.50361
Es Sum D O
13.267
Es Sum T N
0
E Adj Equ
461.799
E Adj Mag
616.131
Hba Count
6
Hbd Count
3
Iac Total
83.6265
Jurs Rasa
0.60135
Jurs Rncg
0.12159
Jurs Rncs
2.97047
Jurs Rpcg
0.1265
Jurs Rpcs
0.64165
Jurs Rpsa
0.39864
Jurs Sasa
600.446
Jurs Tasa
361.082
Jurs Tpsa
239.364
Num Atoms
31
Num Bonds
33
Num Rings
3
Shadow Xy
117.942
Shadow Xz
58.9421
Shadow Yz
36.9542
Shadow Nu
3.04343
Tcm Name2
CI WU JIA
V Adj Equ
346.895
V Adj Mag
398.93
Mol2 Path
/TCM_database/2003_3d_all/1491.mol2
Reference
671
Chi V 3 Ch
0
Dipole Mag
5.9668
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
30.334
Es Sum Ss O
26.544
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.4531
Kappa 2 Am
9.94195
Kappa 3 Am
4.40326
Num Hdonors
3
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
6.026
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.1
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.282
Es Sum S Ch3
5.572
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
45.8779
Jurs Dpsa 3
102.601
Jurs Fnsa 1
0.46179
Jurs Fnsa 2
-1.50366
Jurs Fnsa 3
-0.14052
Jurs Fpsa 1
0.5382
Jurs Fpsa 2
0.71655
Jurs Fpsa 3
0.03035
Jurs Pnsa 1
277.284
Jurs Pnsa 2
-902.865
Jurs Pnsa 3
-84.3724
Jurs Ppsa 1
323.162
Jurs Ppsa 3
18.229
Jurs Wnsa 1
166.494
Jurs Wnsa 2
-542.122
Jurs Wnsa 3
-50.6611
Jurs Wpsa 1
194.041
Jurs Wpsa 3
10.9455
Num Pi Bonds
0
Tcm Name En
Manyprickle Acanthopanax
Admet Psa 2 D
124.397
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
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.232
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.834
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
3
Admet Alog P98
1.767
Admet Ext Ppb
3.94837
Drug Likeness
0.537
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
1
Es Count S Ch3
4
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
9
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
17
Organic Count
31
Rad Of Gyration
3.81534
Shadow Xyfrac
0.69811
Shadow Xzfrac
0.62815
Shadow Yzfrac
0.66571
Strain Energy
52.57
Es Count Ss Ch2
2
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
434.158
Molecular Sasa
647.981
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.8991
Shadow Ylength
9.99718
Shadow Zlength
5.55263
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
Molecular Savol
567.145
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.6881
Admet Solubility
-2.915
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(C(CO2)C(=O)C3=CC(=C(C(=C3)OC)O)OC)CO
Herb Alias Names
(4-hydroxy-3,5-dimethoxyphenyl)-[(3R,4R,5S)-5-(4-hydroxy-3,5-dimethoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone218901-26-9DA-72252
Minimized Energy
13.42
Molecular Weight
596.210
Molecular Volume
349.51
Molecular Weight
434.44
Num Macro Chains
0
Molecular Formula
C28H36O14
Molecular Formula
C22H26O9
Molecular Formula
C22H26O9
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
33
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
8
Molecular Polar Sasa
180.149
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-3.062
Admet Ext Hepatotoxic
-0.863174
Admet Unknown Alog P98
0
Molecular Surface Area
445.15
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
9
Molecular Polar Surface Area
123.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.278
Admet Ext Ppb Applicability#Md
11.8571
Fda Maximum Daily Dose (Fdamdd)
0.034
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
18.2809
Admet Ext Ppb Applicability#Mdpvalue
0.128555
Molecular Fractional Polar Surface Area
0.278
Admet Ext Hepatotoxic Applicability#Md
10.6675
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.016899
Quantitative Estimate Of Drug Likeness（Qed）
0.188