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Herb: 2Ingredient: 1Reference: 11Target: 8Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17029
- Core Entity Id
- 22099
- Source Entity Count
- 1
- Preferred Name
- Dieckol
- Name En
- Pubchem Id
- 3008868
- Smiles Canonical
- C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
- Molecular Formula
- C36H22O18
- Molecular Weight
- 742.5540
- Inchikey
- DRZQFGYIIYNNEC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
- Isomeric Smiles
- C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
- Cas Id
- 88095-77-6
- Ob Score
- Mol Logp
- 7.6211
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.0780
- Polar Surface Area
- 287.1400
- Molecular Volume
- 506.9500
- Alogp
- 6.4290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dieckol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dieckol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dieckol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
dieckol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol
Role
alias
Source
itcmdb_public
Preferred
No
Name
8,4'''-Dieckol
Role
alias
Source
HERB_v2
Preferred
No
Name
8,4'''-Dieckol
Role
alias
Source
itcmdb_public
Preferred
No
Name
88095-77-6
Role
alias
Source
HERB_v2
Preferred
No
Name
88095-77-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65769
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65769
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508791
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL508791
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10388366
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10388366
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZU0ESU4399
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-ZU0ESU4399
Role
alias
Source
HERB_v2
Preferred
No
Name
ZU0ESU4399
Role
alias
Source
HERB_v2
Preferred
No
Name
ZU0ESU4399
Role
alias
Source
itcmdb_public
Preferred
No
Name
黑昆布;棕藻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI KUN BU;ZONG ZAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangle Thallus ;Brown Alga Ecklonia stolonifera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol4-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrol8,4'''-Dieckol88095-77-6CHEBI:65769CHEMBL508791DTXSID10388366UNII-ZU0ESU4399ZU0ESU4399黑昆布;棕藻HEI KUN BU;ZONG ZAOTangle Thallus ;Brown Alga Ecklonia stolonifera
Cross References
Trusted external identifiers retained for this final record.
Cas
88095-77-6
Herb
HBIN023738
Npass
NPC110677
Tcmid
5483
Tcm Id
4933
Pub Chem
3008868
Tcmbank
TCMBANKIN022890TCMBANKIN055706
Etcm Ingredient
Dieckol
Itcmdb Generated
ITX-INGREDIENT-430F32D73866ITX-INGREDIENT-CAFBAAC7569C
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79566
Jx
1.0137
Jy
1.08404
Bic
0.44349
Cic
2.95922
Phi
8.8854
Sic
0.48578
Log D
6.206
Sc 0
54
Sc 1
61
Sc 2
93
Alog P
6.429
Chi 0
38.1617
Chi 1
25.7145
Chi 2
25.4694
In Ch I
InChI=1S/C36H22O18/c37-12-1-13(38)3-15(2-12)49-31-22(44)10-25(47)34-35(31)54-30-21(43)8-17(9-27(30)52-34)48-28-19(41)6-16(7-20(28)42)50-32-23(45)11-24(46)33-36(32)53-29-18(40)4-14(39)5-26(29)51-33/h1-11,37-47H
Mol Wt
742.5540000000009
Pmi X
742.245
Cas Id
88095-77-6
Energy
157.31
Sc 3 C
25
Sc 3 P
128
Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
Zagreb
308
Chi 3 C
4.92209
Chi 3 P
21.307
Chi V 0
26.6279
Chi V 1
15.1683
Chi V 2
11.5564
Kappa 1
40.7648
Kappa 2
16.5698
Kappa 3
8.41699
Mol Log P
7.621099999999988
Sc 3 Ch
0
Alog P Mr
176.262
Chi 3 Ch
0
Dipole X
6.45437
Dipole Y
11.6302
Dipole Z
-0.0006
Iac Mean
1.52051
In Ch Ikey
DRZQFGYIIYNNEC-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黑昆布;棕藻
Chi V 3 C
1.52125
Chi V 3 P
7.72243
Es Sum D O
0
Es Sum T N
0
E Adj Equ
1065.47
E Adj Mag
1402.28
Hba Count
7
Hbd Count
11
Iac Total
115.559
Jurs Rasa
0.45198
Jurs Rncg
0.05946
Jurs Rncs
2.91821
Jurs Rpcg
0.05112
Jurs Rpcs
0.39513
Jurs Rpsa
0.54801
Jurs Sasa
959.199
Jurs Tasa
433.54
Jurs Tpsa
525.659
Num Atoms
54
Num Bonds
61
Num Rings
8
Shadow Xy
197.376
Shadow Xz
82.4301
Shadow Yz
36.5513
Shadow Nu
8.36269
Tcm Name2
HEI KUN BU;ZONG ZAO
V Adj Equ
730.917
V Adj Mag
845.55
Mol2 Path
/TCM_database/2003_3d_all/2279.mol2
Reference
955
Chi V 3 Ch
0
Dipole Mag
13.3011
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
114.262
Es Sum Ss O
39.645
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
35.6205
Kappa 2 Am
13.4701
Kappa 3 Am
6.58803
Num Hdonors
11
Num Chains
14
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
8
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.162
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-10.903
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-226.891
Jurs Dpsa 3
206.593
Jurs Fnsa 1
0.61827
Jurs Fnsa 2
-3.7501
Jurs Fnsa 3
-0.19305
Jurs Fpsa 1
0.38172
Jurs Fpsa 2
1.11369
Jurs Fpsa 3
0.02233
Jurs Pnsa 1
593.045
Jurs Pnsa 2
-3597.08
Jurs Pnsa 3
-185.169
Jurs Ppsa 1
366.154
Jurs Ppsa 3
21.4239
Jurs Wnsa 1
568.848
Jurs Wnsa 2
-3450.32
Jurs Wnsa 3
-177.614
Jurs Wpsa 1
351.214
Jurs Wpsa 3
20.5497
Num Pi Bonds
0
Tcm Name En
Tangle Thallus ;Brown Alga Ecklonia stolonifera
Admet Psa 2 D
291.481
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
11
Es Count Ss O
7
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
18
Num H Donors
11
Admet Alog P98
6.429
Admet Ext Ppb
-4.98694
Drug Likeness
0.078
Es Count Aa Ch
11
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
25
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
0
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
18
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
44
Organic Count
54
Rad Of Gyration
8.38096
Shadow Xyfrac
0.52723
Shadow Xzfrac
0.85159
Shadow Yzfrac
0.81649
Strain Energy
120.31
Es Count Ss Ch2
0
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
742.081
Molecular Sasa
914.211
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
28.4512
Shadow Ylength
13.1581
Shadow Zlength
3.40215
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
Molecular Savol
824.112
Num Atom Classes
48
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.203108
Admet Solubility
-13.269
Canonical Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)OC5=C(C=C(C=C5O)OC6=C(C=C(C7=C6OC8=C(C=C(C=C8O7)O)O)O)O)O)O)O)O)O
Herb Alias Names
88095-77-68,4'''-DieckolZU0ESU43994-[4-[6-(3,5-dihydroxyphenoxy)-4,7,9-trihydroxydibenzo-p-dioxin-2-yl]oxy-3,5-dihydroxyphenoxy]dibenzo-p-dioxin-1,3,6,8-tetrolCHEBI:65769UNII-ZU0ESU4399CHEMBL508791DTXSID103883664-(4-((6-(3,5-Dihydroxyphenoxy)-4,7,9-trihydroxydibenzo(b,E)(1,4)dioxin-2-yl)oxy)-3,5-dihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6,8-tetrol
Minimized Energy
37
Molecular Weight
742.080
Molecular Volume
506.95
Molecular Weight
742.55
Num Macro Chains
0
Molecular Formula
C36H22O18
Molecular Formula
C36H22O18
Molecular Formula
C36H22O18
Num Rotatable Bonds
6
Num Aromatic Bonds
36
Num Aromatic Rings
6
Num Explicit Atoms
54
Num Explicit Bonds
61
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
6
Molecular Polar Sasa
449.383
Num Bridge Head Atoms
0
Num Chain Assemblies
14
Num Meso Stereo Atoms
0
Molecular Solubility
-1.731
Admet Ext Hepatotoxic
2.80865
Admet Unknown Alog P98
0
Molecular Surface Area
622.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
11
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
18
Molecular Polar Surface Area
287.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.491
Admet Ext Ppb Applicability#Md
21.1425
Fda Maximum Daily Dose (Fdamdd)
0.998
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.4356
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.461
Admet Ext Hepatotoxic Applicability#Md
12.4376
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
2.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.078