Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31794
- Core Entity Id
- 38530
- Source Entity Count
- 1
- Preferred Name
- Rhamnetin
- Name En
- Pubchem Id
- 5281691
- Smiles Canonical
- COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1
- Molecular Formula
- C16H12O7
- Molecular Weight
- 316.2650
- Inchikey
- JGUZGNYPMHHYRK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
- Isomeric Smiles
- COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
- Cas Id
- Ob Score
- 2.3985
- Mol Logp
- 2.2910
- Num H Donors
- 4
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5350
- Polar Surface Area
- 116.4500
- Molecular Volume
- 224.3200
- Alogp
- 1.8560
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rhamnetin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rhamnetin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rhamnetin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Rhamnetin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rhamnetin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄花蒿;锡叶藤;丁香;蜂胶;广藿香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO;XI YE TENG;DING XIANG;FENG JIAO;GUANG HUO XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood;Asian Tetracera;Clove Tree;Propolis ;CabIin PatchouIi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3,3',4',5-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3',4',5-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5,3',4'-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5,3',4'-Tetrahydroxy-7-methoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxyquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxyquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methylquercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methyl Quercetin
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-O-Methylquercetin
Role
alias
Source
HERB_v2
Preferred
No
Name
90-19-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
90-19-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7-methyl ether
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin 7-methyl ether
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Rhamnocitrin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Rhamnocitrin
Role
alias
Source
HERB_v2
Preferred
No
Name
Quercetin-7-Methyl ether
Role
preferred
Source
TCMBank
Preferred
Yes
Name
.beta.-Rhamnocitrin
Role
alias
Source
TCMBank
Preferred
No
Name
17799_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4-chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromone
Role
alias
Source
TCMBank
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy- (9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
5-18-05-00495 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS-003059
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0047741
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_003125
Role
alias
Source
TCMBank
Preferred
No
Name
C.I. 75690
Role
alias
Source
TCMBank
Preferred
No
Name
C10176
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 3792
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006559
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 201-974-1
Role
alias
Source
TCMBank
Preferred
No
Name
FLAVONE, 7-METHOXY-3,3',4',5-TETRAHYDROXY-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',4',5-tetrahydroxy-7-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
Flavone, 3,3',4',5-tetrahydroxy-7-methoxy- (8CI)
Role
alias
Source
TCMBank
Preferred
No
Name
Flavonoid
Role
alias
Source
TCMBank
Preferred
No
Name
KBio1_001503
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001665
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_004233
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006801
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002345
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_002367
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001665
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095624-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095624-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCI60_001648
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 19802
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066624.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000643
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM310031
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331696
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000463
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000642
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001343
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001872
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000464
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_001185
Role
alias
Source
TCMBank
Preferred
No
Name
rhamnetin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花蒿;锡叶藤;丁香;蜂胶;广藿香HUANG HUA HAO;XI YE TENG;DING XIANG;FENG JIAO;GUANG HUO XIANGSweet Wormwood;Asian Tetracera;Clove Tree;Propolis ;CabIin PatchouIi3,3',4',5-Tetrahydroxy-7-methoxyflavone3,5,3',4'-Tetrahydroxy-7-methoxyflavone7-Methoxyquercetin7-Methylquercetin7-O-Methyl Quercetin7-O-Methylquercetin90-19-7Quercetin 7-methyl etherbeta-RhamnocitrinQuercetin-7-Methyl ether.beta.-Rhamnocitrin17799_FLUKA2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-benzopyran-4-one2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4-chromenone2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-chromone2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxychromen-4-one4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy- (9CI)5-18-05-00495 (Beilstein Handbook Reference)AIDS-003059BRN 0047741BSPBio_003125C.I. 75690C10176CCRIS 3792DivK1c_006559EINECS 201-974-1FLAVONE, 7-METHOXY-3,3',4',5-TETRAHYDROXY-Flavone, 3,3',4',5-tetrahydroxy-7-methoxy-Flavone, 3,3',4',5-tetrahydroxy-7-methoxy- (8CI)FlavonoidKBio1_001503KBio2_001665KBio2_004233KBio2_006801KBio3_002345KBioGR_002367KBioSS_001665NCGC00095624-01NCGC00095624-02NCI60_001648NSC 19802SDCCGMLS-0066624.P001SPBio_000643SPECTRUM310031ST5331696SpecPlus_000463Spectrum2_000642Spectrum3_001343Spectrum4_001872Spectrum5_000464Spectrum_001185
Cross References
Trusted external identifiers retained for this final record.
Cas
90-19-7
Hit
C0368
Herb
HBIN042158HBIN041691
Npass
NPC87125
Tcmid
186643683936409
Tcmsp
MOL005889
Sym Map
SMIT01593SMIT07583
Tcm Id
1127135441354523781
Pub Chem
5281691
Tcmbank
TCMBANKIN057090TCMBANKIN061718
Etcm Ingredient
Rhamnetin
Itcmdb Generated
ITX-INGREDIENT-72AB8B2207A6ITX-INGREDIENT-E2D743DF099C
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.67531
Jx
2.05686
Jy
2.17412
Bic
0.72859
Cic
0.84825
Phi
3.82182
Sic
0.81248
Log D
0.666
Sc 0
23
Sc 1
25
Sc 2
37
Alog P
1.856
Chi 0
16.7232
Chi 1
10.9179
Chi 2
10.2059
In Ch I
InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
Mol Wt
316.265
Pmi X
168.45
Energy
33.37
Sc 3 C
10
Sc 3 P
51
Smiles
c1(OC([H])([H])[H])c([H])c(OC(c2c([H])c([H])c(O[H])c(O[H])c2[H])=C(O[H])C3=O)c3c(O[H])c1[H]
Zagreb
124
Chi 3 C
1.87665
Chi 3 P
9.05091
Chi V 0
11.9004
Chi V 1
6.5119
Chi V 2
4.83207
Kappa 1
17.8112
Kappa 2
7.08692
Kappa 3
3.38331
Mol Log P
2.291000000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
80.197
Chi 3 Ch
0
Dipole X
2.00337
Dipole Y
4.62665
Dipole Z
-0.00031
Iac Mean
1.51011
In Ch Ikey
JGUZGNYPMHHYRK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
2.398490485
Suppress
1
Tcm Name
黄花蒿;锡叶藤;丁香;蜂胶;广藿香
Chi V 3 C
0.62441
Chi V 3 P
3.39741
Es Sum D O
12.271
Es Sum T N
0
E Adj Equ
327.965
E Adj Mag
459.5
Hba Count
3
Hbd Count
4
Iac Total
52.8539
Jurs Rasa
0.49858
Jurs Rncg
0.14568
Jurs Rncs
5.77539
Jurs Rpcg
0.20164
Jurs Rpcs
1.50977
Jurs Rpsa
0.50141
Jurs Sasa
482.483
Jurs Tasa
240.56
Jurs Tpsa
241.923
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
86.643
Shadow Xz
39.0356
Shadow Yz
27.9593
Shadow Nu
4.09039
Tcm Name2
HUANG HUA HAO;XI YE TENG;DING XIANG;FENG JIAO;GUANG HUO XIANG
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/7302.mol2
Reference
2,6,463,658,660
Chi V 3 Ch
0
Dipole Mag
5.04177
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
38.859
Es Sum Ss O
10.49
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.5036
Kappa 2 Am
5.66979
Kappa 3 Am
2.57362
Num Hdonors
4
Num Chains
7
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
6.305
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.901
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-1.748
Es Sum S Ch3
1.386
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-179.609
Jurs Dpsa 3
93.4566
Jurs Fnsa 1
0.68613
Jurs Fnsa 2
-1.69528
Jurs Fnsa 3
-0.17226
Jurs Fpsa 1
0.31386
Jurs Fpsa 2
0.34743
Jurs Fpsa 3
0.02144
Jurs Pnsa 1
331.046
Jurs Pnsa 2
-817.942
Jurs Pnsa 3
-83.1105
Jurs Ppsa 1
151.437
Jurs Ppsa 3
10.3461
Jurs Wnsa 1
159.724
Jurs Wnsa 2
-394.643
Jurs Wnsa 3
-40.0994
Jurs Wpsa 1
73.0658
Jurs Wpsa 3
4.99181
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood;Asian Tetracera;Clove Tree;Propolis ;CabIin PatchouIi
Admet Psa 2 D
118.422
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
2
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
7
Num H Donors
4
Admet Alog P98
1.856
Admet Ext Ppb
-3.91791
Drug Likeness
0.535
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
3
Es Count S Ch3
1
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
7
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.41604
Shadow Xyfrac
0.614
Shadow Xzfrac
0.82539
Shadow Yzfrac
0.81045
Strain Energy
33.76
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
316.058
Molecular Sasa
476.98
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9085
Shadow Ylength
10.1456
Shadow Zlength
3.40029
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Molecular Savol
425.834
Molecule Weight
316.28
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.99749
Admet Solubility
-2.895
Canonical Smiles
COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
90-19-7beta-Rhamnocitrin7-Methoxyquercetin7-O-MethylquercetinQuercetin 7-methyl ether7-Methylquercetin7-O-Methyl Quercetin3,5,3',4'-Tetrahydroxy-7-methoxyflavone3,3',4',5-Tetrahydroxy-7-methoxyflavone
Minimized Energy
-0.39
Molecular Weight
316.060
Molecular Volume
224.32
Molecular Weight
316.262
Molecule Formula
C16H12O7
Num Macro Chains
0
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Molecular Formula
C16H12O7
Num Rotatable Bonds
2
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1593.0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
2
Molecular Polar Sasa
197.558
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-2.125
Admet Ext Hepatotoxic
1.52725
Admet Unknown Alog P98
0
Molecular Surface Area
293.15
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
7
Molecular Polar Surface Area
116.45
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.414
Admet Ext Ppb Applicability#Md
10.8799
Fda Maximum Daily Dose (Fdamdd)
0.471
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8654
Admet Ext Ppb Applicability#Mdpvalue
0.549551
Molecular Fractional Polar Surface Area
0.397
Admet Ext Hepatotoxic Applicability#Md
9.97725
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028335
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.094531
Quantitative Estimate Of Drug Likeness（Qed）
0.535