ITCMDBv1
IngredientID 27872

Norathyriol

C13H8O6

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Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

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Herb: 12Ingredient: 1Reference: 1Target: 13Links: 26
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
27872
Core Entity Id
34165
Source Entity Count
1
Preferred Name
Norathyriol
Name En
Pubchem Id
5281656
Smiles Canonical
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O
Molecular Formula
C13H8O6
Molecular Weight
260.2010
Inchikey
FLTBKCJDQMNPTA-UHFFFAOYSA-N
Inchi
InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17H
Isomeric Smiles
C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)O
Cas Id
69618-09-3
Ob Score
18.3530
Mol Logp
1.7686
Num H Donors
2
Num H Acceptors
6
Num Rotatable Bonds
0
Drug Likeness
0.3620
Polar Surface Area
107.2200
Molecular Volume
181.1000
Alogp
1.9960

Names

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

Name
1,6-Dihydroxy-3,7-Dimethoxyxanthone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1,6-Dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,6-Dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,6-dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,6-dihydroxy-3,7-dimethoxyxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norathyriol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Norathyriol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Norathyriol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Norathyriol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Norathyriol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
山竹子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHAN ZHU ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Garcinia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,6,7-TETRAHYDROXY-9H-XANTHEN-9-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6,7-TETRAHYDROXY-9H-XANTHEN-9-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-Tetrahydroxyxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6,7-Tetrahydroxyxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-Tetrahydroxyxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6,7-Tetrahydroxyxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-Tetrahydroxyxantone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-Tetrahydroxyxantone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dihydroxy-3,7-dimethoxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-3,7-dimethoxy-xanthen-9-one
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-3,7-dimethoxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
3542-72-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
3542-72-1
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7622
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7622
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL187265
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL187265
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30188901
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30188901
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mangiferitin
Role
alias
Source
HERB_v2
Preferred
No
Name
Mangiferitin
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4097479
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4097479
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6,7-Tetrahydroxyxanthonin
Role
alias
Source
TCMBank
Preferred
No
Name
1,3,6,7-tetrahydroxy-9-xanthenone
Role
alias
Source
TCMBank
Preferred
No
Name
2,4,6,7-Tetrahydroxyxanthone
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-2425
Role
alias
Source
TCMBank
Preferred
No
Name
58383-15-6
Role
alias
Source
TCMBank
Preferred
No
Name
9H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NQYTS
Role
alias
Source
TCMBank
Preferred
No
Name
ACN-049134
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS011168
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS028108772
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50155447
Role
alias
Source
TCMBank
Preferred
No
Name
BG00966136
Role
alias
Source
TCMBank
Preferred
No
Name
C10086
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-4986517729
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-741-798
Role
alias
Source
TCMBank
Preferred
No
Name
NP-005102
Role
alias
Source
TCMBank
Preferred
No
Name
NRA
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2418732
Role
alias
Source
TCMBank
Preferred
No
Name
W2659
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC6090922
Role
alias
Source
TCMBank
Preferred
No
Name
norathyriol
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,6-Dihydroxy-3,7-Dimethoxyxanthone山竹子SHAN ZHU ZIManyflower Garcinia1,3,6,7-TETRAHYDROXY-9H-XANTHEN-9-ONE1,3,6,7-Tetrahydroxyxanthen-9-one1,3,6,7-Tetrahydroxyxanthone1,3,6,7-Tetrahydroxyxantone1,6-dihydroxy-3,7-dimethoxy-9-xanthenone1,6-dihydroxy-3,7-dimethoxy-xanthen-9-one3542-72-1CHEBI:7622CHEMBL187265DTXSID30188901MangiferitinSCHEMBL40974791,3,6,7-Tetrahydroxyxanthonin1,3,6,7-tetrahydroxy-9-xanthenone2,4,6,7-Tetrahydroxyxanthone4CN-242558383-15-69H-Xanthen-9-one, 1,3,6,7-tetrahydroxy-AC1NQYTSACN-049134AIDS011168AKOS028108772BDBM50155447BG00966136C10086MCULE-4986517729MolPort-001-741-798NP-005102NRASCHEMBL2418732W2659ZINC6090922

Cross References

Trusted external identifiers retained for this final record.

Cas
3542-72-169618-09-3
Hit
C0253
Herb
HBIN001869HBIN037294HBIN001083
Npass
NPC134178NPC194856
Tcmid
157065841
Tcmsp
MOL003228MOL013171
Sym Map
SMIT05341SMIT13861SMIT16899
Tcm Id
1335495551856418565
Pub Chem
52816565316766
Tcmbank
TCMBANKIN003017TCMBANKIN052991TCMBANKIN058089
Etcm Ingredient
1,6-Dihydroxy-3,7-dimethoxyxanthoneNorathyriol
Itcmdb Generated
ITX-INGREDIENT-88ECCC1D91F7ITX-INGREDIENT-D8E060605DFBITX-INGREDIENT-F99D69A6AEA9

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.0503
Jx
2.17168
Jy
2.28536
Bic
0.6345
Cic
1.19762
Phi
2.4908
Sic
0.71806
Log D
1.983
Sc 0
19
Sc 1
21
Sc 2
32
Type
Other ingredients
Alog P
1.996
Chi 0
13.7317
Chi 1
8.96923
Chi 2
8.83601
In Ch I
InChI=1S/C13H8O6/c14-5-1-9(17)12-11(2-5)19-10-4-8(16)7(15)3-6(10)13(12)18/h1-4,14-17HInChI=1S/C15H12O6/c1-19-7-3-10(17)14-13(4-7)21-11-6-9(16)12(20-2)5-8(11)15(14)18/h3-6,16-17H,1-2H3
Mol Wt
260.201288.2549999999999
Pmi X
85.9632
Cas Id
69618-09-3
Energy
30.41
Sc 3 C
9
Sc 3 P
44
Smiles
COC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)Oc1(O[H])c([H])c(Oc(c([H])c(O[H])c(O[H])c2[H])c2C3=O)c3c(O[H])c1[H]
Zagreb
106
Chi 3 C
1.76875
Chi 3 P
7.46402
Chi V 0
9.41475
Chi V 1
5.3162
Chi V 2
4.10629
Kappa 1
13.9592
Kappa 2
5.08007
Kappa 3
2.38016
Mol Log P
1.7686000000000012.374600000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
63.592
Chi 3 Ch
0
Dipole X
0.9952
Dipole Y
0.26631
Dipole Z
0.00003
Iac Mean
1.50986
In Ch Ikey
FLTBKCJDQMNPTA-UHFFFAOYSA-NZHTQCPCDXKMMLU-UHFFFAOYSA-N
Is Chiral
0
Ob Score
18.35318.3531240589.65289.6520036289.652004
Suppress
01
Tcm Name
山竹子
Chi V 3 C
0.57173
Chi V 3 P
2.83448
Es Sum D O
12.189
Es Sum T N
0
E Adj Equ
263.499
E Adj Mag
384
Hba Count
2
Hbd Count
4
Iac Total
40.7665
Jurs Rasa
0.40239
Jurs Rncg
0.17592
Jurs Rncs
9.23636
Jurs Rpcg
0.22099
Jurs Rpcs
1.60129
Jurs Rpsa
0.5976
Jurs Sasa
401.548
Jurs Tasa
161.581
Jurs Tpsa
239.967
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
69.1506
Shadow Xz
35.3444
Shadow Yz
19.5036
Shadow Nu
3.73887
Tcm Name2
SHAN ZHU ZI
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6359.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.03021
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
37.818
Es Sum Ss O
5.333
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.9702
Kappa 2 Am
3.95359
Kappa 3 Am
1.75262
Num Hdonors
24
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.347
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.623
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.566
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
-222.819
Jurs Dpsa 3
87.3434
Jurs Fnsa 1
0.77744
Jurs Fnsa 2
-1.59413
Jurs Fnsa 3
-0.20177
Jurs Fpsa 1
0.22255
Jurs Fpsa 2
0.20199
Jurs Fpsa 3
0.01575
Jurs Pnsa 1
312.184
Jurs Pnsa 2
-640.117
Jurs Pnsa 3
-81.0172
Jurs Ppsa 1
89.3647
Jurs Ppsa 3
6.32625
Jurs Wnsa 1
125.357
Jurs Wnsa 2
-257.038
Jurs Wnsa 3
-32.5323
Jurs Wpsa 1
35.8842
Jurs Wpsa 3
2.54029
Num Pi Bonds
0
Tcm Name En
Manyflower Garcinia
Admet Psa 2 D
109.492
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
4
Es Count Ss O
1
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
6
Num H Donors
4
Admet Alog P98
1.996
Admet Ext Ppb
-3.32592
Drug Likeness
0.3620.704
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
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
6
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.96553
Shadow Xyfrac
0.73478
Shadow Xzfrac
0.8177
Shadow Yzfrac
0.77485
Strain Energy
31.89
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
260.032
Molecular Sasa
402.199
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7125
Shadow Ylength
7.40293
Shadow Zlength
3.40009
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)OCOC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O
Molecular Savol
362.036
Molecule Weight
260.21288.27
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.99533
Admet Solubility
-2.756
Canonical Smiles
C1=C(C=C2C(=C1O)C(=O)C3=CC(=C(C=C3O2)O)O)OCOC1=CC(=C2C(=C1)OC3=CC(=C(C=C3C2=O)OC)O)O
Herb Alias Names
SCHEMBL4097479
Minimized Energy
-1.48
Molecular Weight
260.030288.060
Molecular Volume
181.1
Molecular Weight
260.199288.25
Molecule Formula
C13H8O6
Num Macro Chains
0
Molecular Formula
C13H8O6C15H12O6
Molecular Formula
C13H8O6C15H12O6
Molecular Formula
C13H8O6C15H12O6
Num Rotatable Bonds
02
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5341.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
191.527
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-1.047
Admet Ext Hepatotoxic
2.18258
Admet Unknown Alog P98
0
Molecular Surface Area
227.18
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
107.22
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.476
Admet Ext Ppb Applicability#Md
11.1046
Fda Maximum Daily Dose (Fdamdd)
0.8960.911
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.5212
Admet Ext Ppb Applicability#Mdpvalue
0.432612
Molecular Fractional Polar Surface Area
0.471
Admet Ext Hepatotoxic Applicability#Md
8.58648
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000927
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.664593
Quantitative Estimate Of Drug Likeness（Qed）
0.3620.704