Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31438
- Core Entity Id
- 38132
- Source Entity Count
- 1
- Preferred Name
- Questin
- Name En
- Pubchem Id
- 160717
- Smiles Canonical
- COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O
- Molecular Formula
- C16H12O5
- Molecular Weight
- 284.2670
- Inchikey
- UUNPIWCQMVNINR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3
- Isomeric Smiles
- CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
- Cas Id
- Ob Score
- 20.4428
- Mol Logp
- 2.1902
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7150
- Polar Surface Area
- 83.8300
- Molecular Volume
- 211.6300
- Alogp
- 2.7940
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Questin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Questin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Questin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Questin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
questin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
何首乌
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Polygonum multiflorum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methylanthraquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,6-dihydroxy-8-methoxy-3-methylanthraquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
Role
alias
Source
TCMBank
Preferred
No
Name
3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
3774-64-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3774-64-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3774-64-9
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-4-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate
Role
alias
Source
TCMBank
Preferred
No
Name
7Z6321X03I
Role
alias
Source
HERB_v2
Preferred
No
Name
7Z6321X03I
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione, 1,6-dihydroxy-8-methoxy-3-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
9,10-Anthracenedione,1,6-dihydroxy-8-methoxy-3-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
9,10-Anthracenedione,1,6-dihydroxy-8-methoxy-3-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
C01448
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16200
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:16200
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16200
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:57676
Role
alias
Source
TCMBank
Preferred
No
Name
Emodin-8-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Emodin-8-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Questin
Role
alias
Source
TCMBank
Preferred
No
Name
emodin-8-methyl ether
Role
alias
Source
TCMBank
Preferred
No
Name
questin-2-olate
Role
alias
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
何首乌;牛西西;夜交藤;虎杖
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HE SHOU WU; NIU XI XI; YE JIAO TENG; HU ZHANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Fleeceflower ; Patience Dock ; Tuber Fleeceflower Stem ; Japanese Fleeceflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
何首乌Polygonum multiflorum1,6-dihydroxy-3-methyl-8-(methyloxy)anthracene-9,10-dione1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone1,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dione1,6-dihydroxy-8-methoxy-3-methylanthraquinone3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione3774-64-95-hydroxy-4-methoxy-7-methyl-9,10-dioxo-9,10-dihydroanthracen-2-olate7Z6321X03I9,10-Anthracenedione, 1,6-dihydroxy-8-methoxy-3-methyl-9,10-Anthracenedione,1,6-dihydroxy-8-methoxy-3-methyl-C01448CHEBI:16200CHEBI:57676Emodin-8-methyl etherquestin-2-olate13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal何首乌;牛西西;夜交藤;虎杖HE SHOU WU; NIU XI XI; YE JIAO TENG; HU ZHANGTuber Fleeceflower ; Patience Dock ; Tuber Fleeceflower Stem ; Japanese Fleeceflower
Cross References
Trusted external identifiers retained for this final record.
Cas
3774-64-9
Herb
HBIN041737
Npass
NPC245584
Tcmid
18401
Tcmsp
MOL006488
Sym Map
SMIT01590SMIT08096
Tcm Id
1415
Pub Chem
160717
Tcmbank
TCMBANKIN045518TCMBANKIN054112
Etcm Ingredient
Questin
Itcmdb Generated
ITX-INGREDIENT-6E9E01ED1BFDITX-INGREDIENT-689FCB932FB2
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30875
Jx
2.3142
Jy
2.40484
Bic
0.66786
Cic
1.08356
Phi
2.98346
Sic
0.7533
Log D
2.474
Sc 0
21
Sc 1
23
Sc 2
35
Alog P
2.794
Chi 0
15.309
Chi 1
9.93475
Chi 2
9.4994
In Ch I
InChI=1S/C16H12O5/c1-7-3-9-13(11(18)4-7)16(20)14-10(15(9)19)5-8(17)6-12(14)21-2/h3-6,17-18H,1-2H3
Mol Wt
284.267
Pmi X
135.893
Energy
26.21
Sc 3 C
10
Sc 3 P
50
Smiles
c1([H])c(O[H])c(C(=O)c(c(OC([H])([H])[H])c([H])c(O[H])c2[H])c2C3=O)c3c([H])c1C([H])([H])[H]
Zagreb
116
37 Flag
37
Chi 3 C
1.859
Chi 3 P
8.10782
Chi V 0
11.4286
Chi V 1
6.27723
Chi V 2
4.93544
C Count
16
Kappa 1
15.879
Kappa 2
5.89387
Kappa 3
2.592
Mol Log P
2.19022
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.043
Chi 3 Ch
0
Dipole X
-0.26667
Dipole Y
1.77386
Dipole Z
-0.00011
Iac Mean
1.44957
In Ch Ikey
UUNPIWCQMVNINR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
20.44278212
Suppress
1
Tcm Name
何首乌
Admet Bbb
-0.638
Chi V 3 C
0.73607
Chi V 3 P
3.5121
Es Sum D O
25.151
Es Sum T N
0
E Adj Equ
298.24
E Adj Mag
429.05
Hba Count
3
Hbd Count
2
Iac Total
47.8358
Jurs Rasa
0.63314
Jurs Rncg
0.19717
Jurs Rncs
10.3941
Jurs Rpcg
0.22478
Jurs Rpcs
1.84592
Jurs Rpsa
0.36685
Jurs Sasa
438.689
Jurs Tasa
277.755
Jurs Tpsa
160.934
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
79.0127
Shadow Xz
36.6025
Shadow Yz
23.8769
Shadow Nu
3.83794
Tcm Name2
HE SHOU WU; NIU XI XI; YE JIAO TENG; HU ZHANG
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/何首乌/3D/questin.mol2
Reference
2, 6, 660
Chi V 3 Ch
0
Dipole Mag
1.79379
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
19.674
Es Sum Ss O
5.076
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.6343
Kappa 2 Am
4.59524
Kappa 3 Am
1.90662
Num Hdonors
2
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
5.483
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.634
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.915
Es Sum S Ch3
3.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-199.095
Jurs Dpsa 3
67.0388
Jurs Fnsa 1
0.72692
Jurs Fnsa 2
-1.33018
Jurs Fnsa 3
-0.1335
Jurs Fpsa 1
0.27307
Jurs Fpsa 2
0.2421
Jurs Fpsa 3
0.01931
Jurs Pnsa 1
318.892
Jurs Pnsa 2
-583.535
Jurs Pnsa 3
-58.5646
Jurs Ppsa 1
119.797
Jurs Ppsa 3
8.47417
Jurs Wnsa 1
139.894
Jurs Wnsa 2
-255.99
Jurs Wnsa 3
-25.6916
Jurs Wpsa 1
52.5536
Jurs Wpsa 3
3.71752
Num Pi Bonds
0
Tcm Name En
Polygonum multiflorum
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
85.162
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
2
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
5
Num H Donors
2
Admet Alog P98
2.794
Admet Ext Ppb
-2.45202
Drug Likeness
0.715
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
2
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
5
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
16
Organic Count
21
Rad Of Gyration
2.90979
Shadow Xyfrac
0.68552
Shadow Xzfrac
0.82491
Shadow Yzfrac
0.79506
Strain Energy
30.06
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
284.068
Molecular Sasa
447.294
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.0497
Shadow Ylength
8.83234
Shadow Zlength
3.40017
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
Molecular Savol
399.596
Molecule Weight
284.28
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.08737
Admet Solubility
-3.78
Canonical Smiles
CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3OC)O
Herb Alias Names
3774-64-91,6-dihydroxy-8-methoxy-3-methylanthracene-9,10-dioneEmodin-8-methyl ether9,10-Anthracenedione,1,6-dihydroxy-8-methoxy-3-methyl-CHEBI:162007Z6321X03I1,6-dihydroxy-8-methoxy-3-methylanthraquinone1,6-dihydroxy-8-methoxy-3-methyl-9,10-anthraquinone3,8-dihydroxy-1-methoxy-6-methylanthracene-9,10-dione
Minimized Energy
-3.85
Molecular Weight
284.070
Molecular Volume
211.63
Molecular Weight
284.263
Molecule Formula
C16H12O5
Num Macro Chains
0
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
Molecular Formula
C16H12O5
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
1590.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
147.364
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-2.8
Admet Ext Hepatotoxic
3.26173
Admet Unknown Alog P98
0
Molecular Surface Area
274.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
83.83
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.329
Admet Ext Ppb Applicability#Md
9.53447
Fda Maximum Daily Dose (Fdamdd)
0.925
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.1472
Admet Ext Ppb Applicability#Mdpvalue
0.974793
Molecular Fractional Polar Surface Area
0.305
Admet Ext Hepatotoxic Applicability#Md
9.19373
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.00214
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.362099
Quantitative Estimate Of Drug Likeness（Qed）
0.715