Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47607
- Core Entity Id
- 90618
- Source Entity Count
- 1
- Preferred Name
- myricetin-3-(2''-O-galloyl)-O-rhamnopyranoside
- Name En
- Pubchem Id
- 5316590
- Smiles Canonical
- C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O
- Molecular Formula
- C28H24O16
- Molecular Weight
- 616.4810
- Inchikey
- IXDHJNNHLVGCLC-MXXRNXGISA-N
- Inchi
- InChI=1S/C28H24O16/c1-8-19(35)23(39)26(43-27(40)10-4-15(33)21(37)16(34)5-10)28(41-8)44-25-22(38)18-12(30)6-11(29)7-17(18)42-24(25)9-2-13(31)20(36)14(32)3-9/h2-8,19,23,26,28-37,39H,1H3/t8-,19-,23+,26+,28-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.6640
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 273.3500
- Molecular Volume
- 442.4600
- Alogp
- 1.6640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
myricetin-3-(2''-O-galloyl)-O-rhamnopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
myricetin-3-(2''-O-galloyl)-O-rhamnopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
儿茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ER CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.活血疗伤药(9-9)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating trauma-curing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
儿茶ER CHA8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal3.活血疗伤药(9-9)blood-activating trauma-curing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN025686
Etcm Ingredient
myricetin-3-(2''-O-galloyl)-O-rhamnopyranoside
Itcmdb Generated
ITX-INGREDIENT-02607F32276FITX-INGREDIENT-49EC99A6A98D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.91683
Jx
1.5102
Jy
1.61777
Bic
0.66309
Cic
1.54259
Phi
8.57057
Sic
0.71744
Log D
0.6
Sc 0
44
Sc 1
48
Sc 2
73
Alog P
1.664
Chi 0
32.1954
Chi 1
20.6705
Chi 2
20.208
Pmi X
824.963
Energy
76.87
Sc 3 C
21
Sc 3 P
100
Smiles
c1(O[H])c([H])c(OC(c2c([H])c(O[H])c(O[H])c(O[H])c2[H])=C(O[C@]([H])(O[C@@]3([H])C([H])([H])[H])[C@]([H])(OC(c4c([H])c(O[H])c(O[H])c(O[H])c4[H])=O)[C@]([H])(O[H])[C@@]3([H])O[H])C5=O)c5c(O[H])c1[H]
Zagreb
242
37 Flag
37
Chi 3 C
4.08686
Chi 3 P
17.6878
Chi V 0
22.2725
Chi V 1
12.5976
Chi V 2
9.83222
C Count
28
Kappa 1
35.3108
Kappa 2
14.2338
Kappa 3
7.23239
N Count
0
O Count
16
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
142.415
Chi 3 Ch
0
Dipole X
5.28656
Dipole Y
7.24245
Dipole Z
2.04135
Iac Mean
1.54856
Is Chiral
0
Tcm Name
儿茶
Chi V 3 C
1.43427
Chi V 3 P
6.81651
Es Sum D O
26.622
Es Sum T N
0
E Adj Equ
784.909
E Adj Mag
1049.71
Hba Count
6
Hbd Count
10
Iac Total
105.302
Jurs Rasa
0.39534
Jurs Rncg
0.06982
Jurs Rncs
2.93291
Jurs Rpcg
0.11524
Jurs Rpcs
0.58453
Jurs Rpsa
0.60465
Jurs Sasa
758.154
Jurs Tasa
299.734
Jurs Tpsa
458.42
Num Atoms
44
Num Bonds
48
Num Rings
5
Shadow Xy
158.223
Shadow Xz
71.3936
Shadow Yz
54.4723
Shadow Nu
3.4231
V Adj Equ
551.061
V Adj Mag
632.156
Mol2 Path
/TCM_database/8.活血化瘀药(33-33)/3.活血疗伤药(9-9)/儿茶/Strucrure/myricetin-3-(2''-O-galloyl)-O-rhamnopyranoside.mol2
Chi V 3 Ch
0
Dipole Mag
9.19608
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
100.682
Es Sum Ss O
22.343
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
31.6
Kappa 2 Am
11.9337
Kappa 3 Am
5.85884
Num Chains
16
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
5.015
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-8.231
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-3.787
Es Sum S Ch3
1.312
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-473.153
Jurs Dpsa 3
177.644
Jurs Fnsa 1
0.81204
Jurs Fnsa 2
-4.50727
Jurs Fnsa 3
-0.21195
Jurs Fpsa 1
0.18795
Jurs Fpsa 2
0.47851
Jurs Fpsa 3
0.02236
Jurs Pnsa 1
615.654
Jurs Pnsa 2
-3417.2
Jurs Pnsa 3
-160.689
Jurs Ppsa 1
142.5
Jurs Ppsa 3
16.955
Jurs Wnsa 1
466.76
Jurs Wnsa 2
-2590.77
Jurs Wnsa 3
-121.827
Jurs Wpsa 1
108.037
Jurs Wpsa 3
12.8545
Num Pi Bonds
0
Tcm Name En
ER CHA
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
3.活血疗伤药(9-9)
Admet Psa 2 D
278.476
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
10
Es Count Ss O
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-8.627
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
16
Num H Donors
10
Admet Alog P98
1.664
Admet Ext Ppb
-9.34139
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
12
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
4
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
29
Organic Count
44
Rad Of Gyration
5.02533
Shadow Xyfrac
0.53322
Shadow Xzfrac
0.63079
Shadow Yzfrac
0.6284
Strain Energy
60.67
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
616.106
Molecular Sasa
769.348
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.6833
Shadow Ylength
15.0751
Shadow Zlength
5.75012
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating trauma-curing medicinal
Admet Bbb Level
4
Molecular Savol
685.892
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
16
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.41134
Admet Solubility
-8.808
Minimized Energy
16.2
Molecular Weight
616.110
Molecular Volume
442.46
Molecular Weight
616.481
Num Macro Chains
0
Molecular Formula
C28H24O16
Molecular Formula
C28H24O16
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
44
Num Explicit Bonds
48
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
6
Molecular Polar Sasa
449.468
Num Bridge Head Atoms
0
Num Chain Assemblies
15
Num Meso Stereo Atoms
0
Molecular Solubility
-2.026
Admet Ext Hepatotoxic
3.51749
Admet Unknown Alog P98
0
Molecular Surface Area
546.25
Num Explicit Hydrogens
0
Num H Donors Lipinski
10
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
0
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
16
Molecular Polar Surface Area
273.35
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.584
Admet Ext Ppb Applicability#Md
14.9306
Fda Maximum Daily Dose (Fdamdd)
0.137
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
22.3479
Admet Ext Ppb Applicability#Mdpvalue
1e-06
Molecular Fractional Polar Surface Area
0.5
Admet Ext Hepatotoxic Applicability#Md
11.1979
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003241
Quantitative Estimate Of Drug Likeness（Qed）
0.111