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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14766
- Core Entity Id
- 19577
- Source Entity Count
- 1
- Preferred Name
- Citreorosein
- Name En
- Pubchem Id
- 361512
- Smiles Canonical
- O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21
- Molecular Formula
- C15H10O6
- Molecular Weight
- 286.2390
- Inchikey
- YQHZABGPIPECSQ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
- Isomeric Smiles
- C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO
- Cas Id
- 481-73-2
- Ob Score
- 22.1870
- Mol Logp
- 1.0711
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5320
- Polar Surface Area
- 115.0600
- Molecular Volume
- 204.0800
- Alogp
- 1.4770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Citreorosein
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Citreorosein
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Citreorosein
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Citreorosein
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
猕猴桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI HOU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yangtao Actinidia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8-Trihydroxy-6-hydroxymethylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8-Trihydroxy-6-hydroxymethylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
481-73-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
481-73-2
Role
alias
Source
HERB_v2
Preferred
No
Name
9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81348
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81348
Role
alias
Source
HERB_v2
Preferred
No
Name
Omega-hydroxyemodin
Role
alias
Source
HERB_v2
Preferred
No
Name
Omega-hydroxyemodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
w-Hydroxyemodin
Role
alias
Source
HERB_v2
Preferred
No
Name
w-Hydroxyemodin
Role
alias
Source
itcmdb_public
Preferred
No
Name
W- Hydroxy Emodin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
w- hydroxy emodin
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
猕猴桃MI HOU TAOYangtao Actinidia1,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone1,3,8-Trihydroxy-6-hydroxymethylanthraquinone1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione481-73-29,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-CHEBI:81348Omega-hydroxyemodinw-HydroxyemodinW- Hydroxy Emodin
Cross References
Trusted external identifiers retained for this final record.
Cas
481-73-2
Herb
HBIN020982HBIN048237
Npass
NPC190457
Tcmid
362203765
Tcmsp
MOL013285
Sym Map
SMIT13958SMIT14699SMIT27432
Tcm Id
5609
Pub Chem
361512
Tcmbank
TCMBANKIN051616TCMBANKIN058087
Itcmdb Generated
ITX-INGREDIENT-E99ABE8D0435ITX-INGREDIENT-AF031FC36C46
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30875
Jx
2.28882
Jy
2.37645
Bic
0.66786
Cic
1.08356
Phi
2.96138
Sic
0.7533
Log D
0.78
Sc 0
21
Sc 1
23
Sc 2
35
Type
Other ingredients
Alog P
1.477
Chi 0
15.309
Chi 1
9.93475
Chi 2
9.47746
In Ch I
InChI=1S/C15H10O6/c16-5-6-1-8-12(10(18)2-6)15(21)13-9(14(8)20)3-7(17)4-11(13)19/h1-4,16-19H,5H2
Mol Wt
286.239
Pmi X
137.356
Cas Id
481-73-2
Energy
26.16
Sc 3 C
10
Sc 3 P
50
Smiles
c1([H])c(O[H])c(C(=O)c(c(O[H])c([H])c(C([H])([H])O[H])c2[H])c2C3=O)c3c([H])c1O[H]
Zagreb
116
Chi 3 C
1.84349
Chi 3 P
8.20449
Chi V 0
10.6219
Chi V 1
6.05825
Chi V 2
4.74132
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.592
Mol Log P
1.0711
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.049
Chi 3 Ch
0
Dipole X
0.35172
Dipole Y
0.13714
Dipole Z
0.00039
Iac Mean
1.49186
In Ch Ikey
YQHZABGPIPECSQ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.18722.18707237
Suppress
1
Tcm Name
猕猴桃
Chi V 3 C
0.69288
Chi V 3 P
3.40557
Es Sum D O
24.8
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
2
Hbd Count
4
Iac Total
46.2477
Jurs Rasa
0.44876
Jurs Rncg
0.18131
Jurs Rncs
8.58694
Jurs Rpcg
0.21917
Jurs Rpcs
1.79983
Jurs Rpsa
0.55123
Jurs Sasa
428.405
Jurs Tasa
192.255
Jurs Tpsa
236.15
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
77.4759
Shadow Xz
36.5705
Shadow Yz
23.4405
Shadow Nu
3.82327
Tcm Name2
MI HOU TAO
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1479.mol2
Reference
2, 660
Chi V 3 Ch
0
Dipole Mag
0.37751
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
38.275
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.5961
Kappa 2 Am
4.57403
Kappa 3 Am
1.89578
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.528
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.713
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.324
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
-235.184
Jurs Dpsa 3
92.6197
Jurs Fnsa 1
0.77448
Jurs Fnsa 2
-1.67295
Jurs Fnsa 3
-0.19638
Jurs Fpsa 1
0.22551
Jurs Fpsa 2
0.20504
Jurs Fpsa 3
0.01982
Jurs Pnsa 1
331.794
Jurs Pnsa 2
-716.699
Jurs Pnsa 3
-84.1276
Jurs Ppsa 1
96.6105
Jurs Ppsa 3
8.49213
Jurs Wnsa 1
142.142
Jurs Wnsa 2
-307.037
Jurs Wnsa 3
-36.0407
Jurs Wpsa 1
41.3884
Jurs Wpsa 3
3.63807
Num Pi Bonds
0
Tcm Name En
Yangtao Actinidia
Admet Psa 2 D
117.863
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.403
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
1.477
Admet Ext Ppb
-4.98048
Drug Likeness
0.532
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
2
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
10
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
3.00795
Shadow Xyfrac
0.68111
Shadow Xzfrac
0.82735
Shadow Yzfrac
0.78787
Strain Energy
29.74
Es Count Ss Ch2
1
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
286.048
Molecular Sasa
435.663
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9999
Shadow Ylength
8.74994
Shadow Zlength
3.40019
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO
Molecular Savol
391.641
Molecule Weight
286.25
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.71628
Admet Solubility
-2.325
Canonical Smiles
C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)CO
Herb Alias Names
Omega-hydroxyemodin481-73-21,3,8-Trihydroxy-6-hydroxymethylanthraquinone1,3,8-trihydroxy-6-(hydroxymethyl)anthracene-9,10-dione.omega.-Hydroxyemodinw-Hydroxyemodin9,10-Anthracenedione, 1,3,8-trihydroxy-6-(hydroxymethyl)-CHEBI:813481,3,8-Trihydroxy-6-(hydroxymethyl)anthra-9,10-quinone
Minimized Energy
-3.58
Molecular Volume
204.08
Molecular Weight
286.236
Molecule Formula
C15H10O6
Num Macro Chains
0
Molecular Formula
C15H10O6
Molecular Formula
C15H10O6
Num Rotatable Bonds
1
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13958.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
212.336
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.55
Admet Ext Hepatotoxic
1.06387
Admet Unknown Alog P98
0
Molecular Surface Area
260.36
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
115.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.487
Admet Ext Ppb Applicability#Md
9.48956
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.9212
Admet Ext Ppb Applicability#Mdpvalue
0.978298
Molecular Fractional Polar Surface Area
0.441
Admet Ext Hepatotoxic Applicability#Md
8.80183
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000032
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.557901