ITCMDBv1
IngredientID 5537

4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol

C36H22O18

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
5537
Core Entity Id
9346
Source Entity Count
1
Preferred Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
Name En
Pubchem Id
137388
Smiles Canonical
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Molecular Formula
C36H22O18
Molecular Weight
742.5540
Inchikey
HBJNTPFHQKXWOY-UHFFFAOYSA-N
Inchi
InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
Isomeric Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Cas Id
88095-81-2
Ob Score
40.3960
Mol Logp
7.2014
Num H Donors
12
Num H Acceptors
18
Num Rotatable Bonds
5
Drug Likeness
0.0830
Polar Surface Area
298.1400
Molecular Volume
502.8300
Alogp
6.1450

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
4-(3,5-Dihydroxyphenoxy)-9-[6-(3,5-Dihydroxyphenoxy)-2,4,7,9-Tetrahydroxyoxanthren-1-Yl]Oxanthrene-1,3,6,8-Tetrol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxyoxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
(1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxy-1-oxanthrenyl]oxanthrene-1,3,6,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxy-oxanthren-1-yl]oxanthrene-1,3,6,8-tetrol
Role
alias
Source
TCMBank
Preferred
No
Name
6,6'-Bieckol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6'-Bieckol
Role
alias
Source
TCMBank
Preferred
No
Name
6,6'-Bieckol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol
Role
alias
Source
itcmdb_public
Preferred
No
Name
87U82W6IFI
Role
alias
Source
HERB_v2
Preferred
No
Name
87U82W6IFI
Role
alias
Source
itcmdb_public
Preferred
No
Name
88095-81-2
Role
alias
Source
HERB_v2
Preferred
No
Name
88095-81-2
Role
alias
Source
TCMBank
Preferred
No
Name
88095-81-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65496
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65496
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL502202
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL502202
Role
alias
Source
itcmdb_public
Preferred
No
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

Aliases

Additional names normalized into the restored final schema.

(1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxy-1-oxanthrenyl]oxanthrene-1,3,6,8-tetrol4-(3,5-dihydroxyphenoxy)-9-[6-(3,5-dihydroxyphenoxy)-2,4,7,9-tetrahydroxy-oxanthren-1-yl]oxanthrene-1,3,6,8-tetrol6,6'-Bieckol6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol6,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol87U82W6IFI88095-81-2CHEBI:65496CHEMBL502202黑昆布HEI KUN BUTangle Thallus

Cross References

Trusted external identifiers retained for this final record.

Cas
88095-81-2
Herb
HBIN009901HBIN012033
Npass
NPC150714
Tcmid
2366
Tcmsp
MOL010611
Sym Map
SMIT11632
Tcm Id
7623
Pub Chem
137388
Tcmbank
TCMBANKIN058082TCMBANKIN055240
Itcmdb Generated
ITX-INGREDIENT-9E57D687F839

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.774
Jx
1.20253
Jy
1.28221
Bic
0.44005
Cic
2.98088
Phi
8.68596
Sic
0.48202
Log D
5.449
Sc 0
54
Sc 1
61
Sc 2
94
Type
Other ingredients
Alog P
6.145
Chi 0
38.3248
Chi 1
25.6588
Chi 2
25.5355
In Ch I
InChI=1S/C36H22O18/c37-11-1-12(38)4-15(3-11)49-29-21(45)9-23(47)31-35(29)53-27-19(43)7-17(41)25(33(27)51-31)26-18(42)8-20(44)28-34(26)52-32-24(48)10-22(46)30(36(32)54-28)50-16-5-13(39)2-14(40)6-16/h1-10,37-48H
Mol Wt
742.5540000000008
Pmi X
487.31
Cas Id
88095-81-2
Energy
177.95
Sc 3 C
26
Sc 3 P
132
Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Zagreb
310
Chi 3 C
5.03161
Chi 3 P
21.3473
Chi V 0
26.5895
Chi V 1
15.1563
Chi V 2
11.6831
Kappa 1
40.7648
Kappa 2
16.2191
Kappa 3
7.9146
Mol Log P
7.201399999999985
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
176.852
Chi 3 Ch
0
Dipole X
0.00046
Dipole Y
-0.00051
Dipole Z
0.001
Iac Mean
1.52051
In Ch Ikey
HBJNTPFHQKXWOY-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.39640.39615240.39615222
Suppress
0
Tcm Name
黑昆布
Chi V 3 C
1.58593
Chi V 3 P
7.95179
Es Sum D O
0
Es Sum T N
0
E Adj Equ
1073.95
E Adj Mag
1420.26
Hba Count
6
Hbd Count
12
Iac Total
115.559
Jurs Rasa
0.47623
Jurs Rncg
0.05886
Jurs Rncs
2.80025
Jurs Rpcg
0.0527
Jurs Rpcs
0.39461
Jurs Rpsa
0.52376
Jurs Sasa
899.696
Jurs Tasa
428.467
Jurs Tpsa
471.229
Num Atoms
54
Num Bonds
61
Num Rings
8
Shadow Xy
193.256
Shadow Xz
76.7351
Shadow Yz
28.5567
Shadow Nu
7.72169
Tcm Name2
HEI KUN BU
V Adj Equ
730.917
V Adj Mag
845.55
Mol2 Path
/TCM_database/2003_3d_all/897.mol2
Reference
1020
Chi V 3 Ch
0
Dipole Mag
0.00121
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
126.779
Es Sum Ss O
34.846
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
35.6205
Kappa 2 Am
13.1677
Kappa 3 Am
6.1783
Num Hdonors
12
Num Chains
15
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
9.425
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-14.717
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
-309.406
Jurs Dpsa 3
188.04
Jurs Fnsa 1
0.67195
Jurs Fnsa 2
-4.11754
Jurs Fnsa 3
-0.18581
Jurs Fpsa 1
0.32804
Jurs Fpsa 2
0.92838
Jurs Fpsa 3
0.02319
Jurs Pnsa 1
604.551
Jurs Pnsa 2
-3704.53
Jurs Pnsa 3
-167.167
Jurs Ppsa 1
295.145
Jurs Ppsa 3
20.8727
Jurs Wnsa 1
543.913
Jurs Wnsa 2
-3332.95
Jurs Wnsa 3
-150.399
Jurs Wpsa 1
265.541
Jurs Wpsa 3
18.7791
Num Pi Bonds
0
Tcm Name En
Tangle Thallus
Admet Psa 2 D
303.366
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
12
Es Count Ss O
6
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
12
Admet Alog P98
6.145
Admet Ext Ppb
-5.01644
Drug Likeness
0.083
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
26
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
6.08606
Shadow Xyfrac
0.70554
Shadow Xzfrac
0.85858
Shadow Yzfrac
0.80503
Strain Energy
125.39
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
907.156
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
26.2701
Shadow Ylength
10.4267
Shadow Zlength
3.40211
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Molecular Savol
818.339
Molecule Weight
742.58
Num Atom Classes
24
Num Bridge Bonds
0
Num H Acceptors
18
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.203108
Admet Solubility
-14.749
Canonical Smiles
C1=C(C=C(C=C1O)OC2=C(C=C(C3=C2OC4=C(C=C(C(=C4O3)C5=C6C(=C(C=C5O)O)OC7=C(O6)C(=CC(=C7OC8=CC(=CC(=C8)O)O)O)O)O)O)O)O)O
Herb Alias Names
6,6'-Bieckol88095-81-2CHEBI:6549687U82W6IFICHEMBL5022026,6'-bis(3,5-dihydroxyphenoxy)-1,1'-bioxanthrene-2,2',4,4',7,7',9,9'-octol(1,1'-Bidibenzo(b,e)(1,4)dioxin)-2,2',4,4',7,7',9,9'-octol, 6,6'-bis(3,5-dihydroxyphenoxy)-6,6'-bis(3,5-dihydroxyphenoxy)-(1,1'-bidibenzo[b,e][1,4]dioxin)-2,2',4,4',7,7',9,9'-octol6,6''''-Bieckol
Minimized Energy
52.56
Molecular Volume
502.83
Molecular Weight
742.55
Num Macro Chains
0
Molecular Formula
C36H22O18
Molecular Formula
C36H22O18
Num Rotatable Bonds
5
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
5
Molecular Polar Sasa
478.854
Num Bridge Head Atoms
0
Num Chain Assemblies
15
Num Meso Stereo Atoms
0
Molecular Solubility
-0.754
Admet Ext Hepatotoxic
3.02193
Admet Unknown Alog P98
0
Molecular Surface Area
622.62
Num Explicit Hydrogens
0
Num H Donors Lipinski
12
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
298.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.527
Admet Ext Ppb Applicability#Md
21.8124
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
20.5813
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.478
Admet Ext Hepatotoxic Applicability#Md
12.7257
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000007