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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 2450
- Core Entity Id
- 5910
- Source Entity Count
- 1
- Preferred Name
- 2-phloroeckol
- Name En
- Pubchem Id
- 5320532
- Smiles Canonical
- Oc1cc(O)cc(Oc2c(Oc3c(O)cc(O)cc3O)cc(O)c3c2Oc2c(O)cc(O)cc2O3)c1
- Molecular Formula
- C24H16O12
- Molecular Weight
- 496.3800
- Inchikey
- WYQMJNVMBAQVFD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C24H16O12/c25-9-1-10(26)3-13(2-9)33-23-19(34-20-14(29)4-11(27)5-15(20)30)8-17(32)22-24(23)36-21-16(31)6-12(28)7-18(21)35-22/h1-8,25-32H
- Isomeric Smiles
- C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)OC5=C(C=C(C=C5O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 4.8140
- Num H Donors
- 8
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1690
- Polar Surface Area
- 198.7500
- Molecular Volume
- 358.7700
- Alogp
- 4.3040
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Phloroeckol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Phloroeckol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-phloroeckol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-phloroeckol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
黑昆布
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI KUN BU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tangle Thallus
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4NA7GV0COJ
Role
alias
Source
HERB_v2
Preferred
No
Name
4NA7GV0COJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
89444-89-3
Role
alias
Source
HERB_v2
Preferred
No
Name
89444-89-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50491981
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50491981
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2391423
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2391423
Role
alias
Source
HERB_v2
Preferred
No
Name
Dibenzo(b,E)(1,4)dioxin-1,3,6-triol, 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dibenzo(b,E)(1,4)dioxin-1,3,6-triol, 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL11128462
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL11128462
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4NA7GV0COJ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-4NA7GV0COJ
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-o-phloroeckol
Role
alias
Source
TCMBank
Preferred
No
Name
Eckol; o2-(2,4,6-trihydroxyphenyl)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
eckol; o2-(2,4,6-trihydroxyphenyl)
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
黑昆布HEI KUN BUTangle Thallus4NA7GV0COJ89444-89-39-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triol9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triolBDBM50491981CHEMBL2391423Dibenzo(b,E)(1,4)dioxin-1,3,6-triol, 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-SCHEMBL11128462UNII-4NA7GV0COJ2-o-phloroeckolEckol; o2-(2,4,6-trihydroxyphenyl)
Cross References
Trusted external identifiers retained for this final record.
Cas
89444-89-3
Herb
HBIN006327HBIN006261HBIN024824
Npass
NPC228875
Tcmid
1715831796
Tcm Id
4694
Pub Chem
5320532
Tcmbank
TCMBANKIN041127TCMBANKIN058084TCMBANKIN013642
Etcm Ingredient
2-Phloroeckol
Itcmdb Generated
ITX-INGREDIENT-31D8992271B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.79187
Jx
1.61088
Jy
1.72064
Bic
0.48976
Cic
2.37804
Phi
6.10966
Sic
0.54002
Log D
3.823
Sc 0
36
Sc 1
40
Sc 2
60
Alog P
4.304
Chi 0
25.7229
Chi 1
17.0834
Chi 2
16.8637
In Ch I
InChI=1S/C24H16O12/c25-9-1-10(26)3-13(2-9)33-23-19(34-20-14(29)4-11(27)5-15(20)30)8-17(32)22-24(23)36-21-16(31)6-12(28)7-18(21)35-22/h1-8,25-32H
Mol Wt
496.3800000000002
Pmi X
529.129
Energy
99.87
Sc 3 C
16
Sc 3 P
80
Smiles
c1([H])c(O[H])c(Oc(c(Oc2c([H])c(O[H])c([H])c(O[H])c2[H])c(Oc3c(O[H])c([H])c(O[H])c([H])c3O[H])c([H])c4O[H])c4O5)c5c([H])c1O[H]
Zagreb
200
Chi 3 C
3.31538
Chi 3 P
13.5124
Chi V 0
17.8295
Chi V 1
10.0406
Chi V 2
7.57986
Kappa 1
27.5625
Kappa 2
11.2389
Kappa 3
5.96062
Mol Log P
4.814000000000008
Sc 3 Ch
0
Alog P Mr
118.516
Chi 3 Ch
0
Dipole X
3.06001
Dipole Y
6.39582
Dipole Z
0.50328
Iac Mean
1.52623
In Ch Ikey
WYQMJNVMBAQVFD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
黑昆布
Chi V 3 C
0.99738
Chi V 3 P
4.91532
Es Sum D O
0
Es Sum T N
0
E Adj Equ
614.898
E Adj Mag
828.827
Hba Count
4
Hbd Count
8
Iac Total
79.3642
Jurs Rasa
0.44827
Jurs Rncg
0.08827
Jurs Rncs
2.89436
Jurs Rpcg
0.08302
Jurs Rpcs
0.58154
Jurs Rpsa
0.55172
Jurs Sasa
647.084
Jurs Tasa
290.073
Jurs Tpsa
357.011
Num Atoms
36
Num Bonds
40
Num Rings
5
Shadow Xy
129.22
Shadow Xz
57.8395
Shadow Yz
43.0743
Shadow Nu
3.65412
Tcm Name2
HEI KUN BU
V Adj Equ
433.211
V Adj Mag
505.754
Mol2 Path
/TCM_database/2003_3d_all/6810.mol2
Reference
955
Chi V 3 Ch
0
Dipole Mag
7.10798
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
80.169
Es Sum Ss O
22.685
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
24.1102
Kappa 2 Am
9.12259
Kappa 3 Am
4.65487
Num Hdonors
8
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.178
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-6.368
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
-196.879
Jurs Dpsa 3
138.805
Jurs Fnsa 1
0.65212
Jurs Fnsa 2
-2.66448
Jurs Fnsa 3
-0.19586
Jurs Fpsa 1
0.34787
Jurs Fpsa 2
0.62505
Jurs Fpsa 3
0.01865
Jurs Pnsa 1
421.982
Jurs Pnsa 2
-1724.14
Jurs Pnsa 3
-126.736
Jurs Ppsa 1
225.102
Jurs Ppsa 3
12.0685
Jurs Wnsa 1
273.057
Jurs Wnsa 2
-1115.66
Jurs Wnsa 3
-82.0092
Jurs Wpsa 1
145.66
Jurs Wpsa 3
7.8093
Num Pi Bonds
0
Tcm Name En
Tangle Thallus
Admet Psa 2 D
202.244
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
8
Es Count Ss O
4
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
12
Num H Donors
8
Admet Alog P98
4.304
Admet Ext Ppb
-3.86151
Drug Likeness
0.169
Es Count Aa Ch
8
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
16
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
12
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
28
Organic Count
36
Rad Of Gyration
4.77185
Shadow Xyfrac
0.55623
Shadow Xzfrac
0.65866
Shadow Yzfrac
0.67753
Strain Energy
73.68
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
496.064
Molecular Sasa
662.673
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9131
Shadow Ylength
12.9687
Shadow Zlength
4.90216
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)OC5=C(C=C(C=C5O)O)O)O
Molecular Savol
595.618
Num Atom Classes
30
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
0.242338
Admet Solubility
-7.865
Canonical Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C=C4O3)O)O)O)OC5=C(C=C(C=C5O)O)O)O
Herb Alias Names
4NA7GV0COJUNII-4NA7GV0COJ89444-89-39-(3,5-Dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo(b,E)(1,4)dioxin-1,3,6-triolDibenzo(b,E)(1,4)dioxin-1,3,6-triol, 9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)-9-(3,5-dihydroxyphenoxy)-8-(2,4,6-trihydroxyphenoxy)dibenzo-p-dioxin-1,3,6-triolCHEMBL2391423SCHEMBL11128462BDBM50491981
Minimized Energy
26.19
Molecular Weight
496.060
Molecular Volume
358.77
Molecular Weight
496.377
Num Macro Chains
0
Molecular Formula
C24H16O12
Molecular Formula
C24H16O12
Molecular Formula
C24H16O12
Num Rotatable Bonds
4
Num Aromatic Bonds
24
Num Aromatic Rings
4
Num Explicit Atoms
36
Num Explicit Bonds
40
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
324.787
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-1.267
Admet Ext Hepatotoxic
2.32765
Admet Unknown Alog P98
0
Molecular Surface Area
427.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
8
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
1
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
198.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.49
Admet Ext Ppb Applicability#Md
15.4418
Fda Maximum Daily Dose (Fdamdd)
0.989
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.0066
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.464
Admet Ext Hepatotoxic Applicability#Md
9.88392
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.114807
Quantitative Estimate Of Drug Likeness（Qed）
0.169