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Herb: 2Ingredient: 1Links: 2
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14388
- Core Entity Id
- 19159
- Source Entity Count
- 1
- Preferred Name
- Chrysotoxin
- Name En
- Pubchem Id
- 5315860
- Smiles Canonical
- COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC
- Molecular Formula
- C18H22O5
- Molecular Weight
- 318.3690
- Inchikey
- YUHRVKGYFHPWRI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3
- Isomeric Smiles
- COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC
- Cas Id
- 156951-82-5
- Ob Score
- Mol Logp
- 3.2118
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.8490
- Polar Surface Area
- 57.1500
- Molecular Volume
- 265.1300
- Alogp
- 3.9530
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Chrysotoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Chrysotoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Chrysotoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
鼓槌石斛
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GU CHUI SHI HU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellowbow Dendrobium
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
156951-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
156951-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(3,4-dimethoxyphenethyl)-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(3,4-dimethoxyphenethyl)-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS028111782
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS028111782
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL219352
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL219352
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chrysotoxine
Role
alias
Source
HERB_v2
Preferred
No
Name
Chrysotoxine
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72206
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-72206
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415692
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20415692
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phenol, 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Phenol, 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
TS-08496
Role
alias
Source
HERB_v2
Preferred
No
Name
TS-08496
Role
alias
Source
itcmdb_public
Preferred
No
Name
chrysotoxine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
鼓槌石斛GU CHUI SHI HUYellowbow Dendrobium156951-82-54-(3,4-dimethoxyphenethyl)-2,6-dimethoxyphenol4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenolAKOS028111782CHEMBL219352ChrysotoxineDA-72206DTXSID20415692Phenol, 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-TS-08496
Cross References
Trusted external identifiers retained for this final record.
Cas
156951-82-5
Herb
HBIN020500HBIN020501
Npass
NPC251855
Tcmid
307793628
Sym Map
SMIT22943
Tcm Id
5717
Pub Chem
5315860
Tcmbank
TCMBANKIN005996TCMBANKIN040554TCMBANKIN061513
Etcm Ingredient
chrysotoxine
Itcmdb Generated
ITX-INGREDIENT-03736768AC40ITX-INGREDIENT-1FB625938B41ITX-INGREDIENT-AA14DF46D517
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01248
Jx
2.09007
Jy
2.201
Bic
0.61392
Cic
1.51108
Phi
6.26664
Sic
0.66595
Log D
3.952
Sc 0
23
Sc 1
24
Sc 2
32
Type
Other ingredients
Alog P
3.953
Chi 0
16.8196
Chi 1
11.1213
Chi 2
9.12628
In Ch I
InChI=1S/C18H22O5/c1-20-14-8-7-12(9-15(14)21-2)5-6-13-10-16(22-3)18(19)17(11-13)23-4/h7-11,19H,5-6H2,1-4H3
Mol Wt
318.369
Pmi X
134.006
Cas Id
156951-82-5
Energy
32.3
Sc 3 C
7
Sc 3 P
42
Smiles
c1(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c(C([H])([H])C([H])([H])c2c([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c2[H])c([H])c1[H]
Zagreb
112
Chi 3 C
1.26736
Chi 3 P
8.08843
Chi V 0
13.8812
Chi V 1
7.27293
Chi V 2
5.03828
Kappa 1
19.3264
Kappa 2
9.4746
Kappa 3
4.98866
Mol Log P
3.211800000000002
Sc 3 Ch
0
Version
v2
Alog P Mr
87.943
Chi 3 Ch
0
Dipole X
0.70786
Dipole Y
-0.31065
Dipole Z
0.00015
Iac Mean
1.38572
In Ch Ikey
YUHRVKGYFHPWRI-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
鼓槌石斛
Admet Bbb
0.173
Chi V 3 C
0.5273
Chi V 3 P
3.68989
Es Sum D O
0
Es Sum T N
0
E Adj Equ
289.877
E Adj Mag
384
Hba Count
4
Hbd Count
1
Iac Total
62.3576
Jurs Rasa
0.79263
Jurs Rncg
0.17467
Jurs Rncs
7.5985
Jurs Rpcg
0.18221
Jurs Rpcs
1.32028
Jurs Rpsa
0.20736
Jurs Sasa
533.246
Jurs Tasa
422.671
Jurs Tpsa
110.575
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
94.9519
Shadow Xz
46.1726
Shadow Yz
28.3378
Shadow Nu
4.78191
Tcm Name2
GU CHUI SHI HU
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2007_3d_all/03628.mol2
Reference
351
Chi V 3 Ch
0
Dipole Mag
0.77302
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
9.944
Es Sum Ss O
20.922
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.5916
Kappa 2 Am
8.19326
Kappa 3 Am
4.15857
Num Hdonors
1
Num Chains
6
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
9.507
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.415
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
6.28
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
29.9934
Jurs Dpsa 3
57.5926
Jurs Fnsa 1
0.47187
Jurs Fnsa 2
-0.96215
Jurs Fnsa 3
-0.08106
Jurs Fpsa 1
0.52812
Jurs Fpsa 2
0.38381
Jurs Fpsa 3
0.02695
Jurs Pnsa 1
251.626
Jurs Pnsa 2
-513.06
Jurs Pnsa 3
-43.2208
Jurs Ppsa 1
281.62
Jurs Ppsa 3
14.3718
Jurs Wnsa 1
134.179
Jurs Wnsa 2
-273.587
Jurs Wnsa 3
-23.0473
Jurs Wpsa 1
150.172
Jurs Wpsa 3
7.6637
Num Pi Bonds
0
Tcm Name En
Yellowbow Dendrobium
Admet Psa 2 D
56.535
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
1
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.597
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
3.953
Admet Ext Ppb
6.40133
Drug Likeness
0.849
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
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
5
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.5881
Shadow Xyfrac
0.56894
Shadow Xzfrac
0.83468
Shadow Yzfrac
0.81196
Strain Energy
31.51
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
318.147
Molecular Sasa
550.207
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.2641
Shadow Ylength
10.2612
Shadow Zlength
3.40117
Admet Bbb Level
1
Isomeric Smiles
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC
Molecular Savol
479.985
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.01116
Admet Solubility
-4.216
Canonical Smiles
COC1=C(C=C(C=C1)CCC2=CC(=C(C(=C2)OC)O)OC)OC
Herb Alias Names
Chrysotoxine156951-82-5Phenol, 4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxy-4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenol4-(3,4-dimethoxyphenethyl)-2,6-dimethoxyphenolCHEMBL219352DTXSID20415692AKOS028111782DA-72206TS-08496
Minimized Energy
0.79
Molecular Weight
318.150
Molecular Volume
265.13
Molecular Weight
318.364
Num Macro Chains
0
Molecular Formula
C18H22O5
Molecular Formula
C18H22O5
Molecular Formula
C18H22O5
Num Rotatable Bonds
7
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
76.2757
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-4.455
Admet Ext Hepatotoxic
1.36298
Admet Unknown Alog P98
0
Molecular Surface Area
352.97
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
57.15
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.138
Admet Ext Ppb Applicability#Md
8.89311
Fda Maximum Daily Dose (Fdamdd)
0.136
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.8374
Admet Ext Ppb Applicability#Mdpvalue
0.997988
Molecular Fractional Polar Surface Area
0.161
Admet Ext Hepatotoxic Applicability#Md
8.92613
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.004173
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.494483
Quantitative Estimate Of Drug Likeness（Qed）
0.849