Relationship Network
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Herb: 10Ingredient: 1Target: 1Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8215
- Core Entity Id
- 12304
- Source Entity Count
- 1
- Preferred Name
- 7alpha-l-rhamnosyl-6-methoxylutcolin
- Name En
- Pubchem Id
- 162942026
- Smiles Canonical
- COc1c(O[C@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O
- Molecular Formula
- C22H22O11
- Molecular Weight
- 462.4030
- Inchikey
- UXCXDWDJBSJZOU-IOHFVGAQSA-N
- Inchi
- InChI=1S/C22H22O11/c1-8-17(26)19(28)20(29)22(31-8)33-15-7-14-16(18(27)21(15)30-2)12(25)6-13(32-14)9-3-4-10(23)11(24)5-9/h3-8,17,19-20,22-24,26-29H,1-2H3/t8-,17-,19+,20+,22+/m0/s1
- Isomeric Smiles
- Cas Id
- 35682-55-4
- Ob Score
- 15.0297
- Mol Logp
- 1.1100
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 175.3600
- Molecular Volume
- 339.5600
- Alogp
- 1.1100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
7Alpha-L-Rhamnosyl-6-Methoxylutcolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
7alpha-L-Rhamnosyl-6-methoxylutcolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7alpha-L-Rhamnosyl-6-methoxylutcolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
7alpha-l-rhamnosyl-6-methoxylutcolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
7alpha-l-rhamnosyl-6-methoxylutcolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
空心莲子草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KONG XIN XIAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AIIigator AIternanthera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7alpha-l-rhamnosyl-6-methoxylutcolin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
空心莲子草KONG XIN XIANAIIigator AIternanthera
Cross References
Trusted external identifiers retained for this final record.
Cas
35682-55-4
Herb
HBIN013046
Tcmid
31910
Tcmsp
MOL005304
Sym Map
SMIT07083SMIT19463
Tcmbank
TCMBANKIN045695
Etcm Ingredient
7alpha-L-Rhamnosyl-6-methoxylutcolin
Itcmdb Generated
ITX-INGREDIENT-5D0F374EF50C
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.27137
Jx
1.62132
Jy
1.73336
Bic
0.78238
Cic
0.77302
Phi
6.44066
Sic
0.84675
Log D
0.613
Sc 0
33
Sc 1
36
Sc 2
54
Alog P
1.11
Chi 0
24.0242
Chi 1
15.6163
Chi 2
14.787
Pmi X
221.388
Cas Id
35682-55-4
Energy
51.12
Sc 3 C
15
Sc 3 P
75
Smiles
c1(O[C@@]([H])(O[C@@]2([H])C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c([H])c(OC(c3c([H])c([H])c(O[H])c(O[H])c3[H])=C([H])C4=O)c4c(O[H])c1OC([H])([H])[H]
Zagreb
180
Chi 3 C
2.79313
Chi 3 P
13.3316
Chi V 0
17.498
Chi V 1
9.88481
Chi V 2
7.60731
Kappa 1
26.0741
Kappa 2
10.5459
Kappa 3
5.11999
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
111.172
Chi 3 Ch
0
Dipole X
-2.05767
Dipole Y
1.25565
Dipole Z
1.98278
Iac Mean
1.52192
Is Chiral
0
Ob Score
15.02968915.029689215.03
Suppress
1
Tcm Name
空心莲子草
Chi V 3 C
1.0674
Chi V 3 P
5.42832
Es Sum D O
12.735
Es Sum T N
0
E Adj Equ
536.307
E Adj Mag
729.528
Hba Count
5
Hbd Count
6
Iac Total
83.706
Jurs Rasa
0.52292
Jurs Rncg
0.09779
Jurs Rncs
3.91898
Jurs Rpcg
0.11063
Jurs Rpcs
0.80164
Jurs Rpsa
0.47707
Jurs Sasa
637.387
Jurs Tasa
333.306
Jurs Tpsa
304.081
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
119.968
Shadow Xz
66.1703
Shadow Yz
34.1857
Shadow Nu
3.76873
Tcm Name2
KONG XIN XIAN
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/2003_3d_all/7308.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
3.12123
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
60.029
Es Sum Ss O
21.947
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.0049
Kappa 3 Am
4.22759
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.065
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-1.818
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.098
Es Sum Dss C
-0.596
Es Sum S Ch3
2.7
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-222.928
Jurs Dpsa 3
128.525
Jurs Fnsa 1
0.67487
Jurs Fnsa 2
-2.67468
Jurs Fnsa 3
-0.17707
Jurs Fpsa 1
0.32512
Jurs Fpsa 2
0.5683
Jurs Fpsa 3
0.02458
Jurs Pnsa 1
430.157
Jurs Pnsa 2
-1704.8
Jurs Pnsa 3
-112.858
Jurs Ppsa 1
207.229
Jurs Ppsa 3
15.6674
Jurs Wnsa 1
274.177
Jurs Wnsa 2
-1086.62
Jurs Wnsa 3
-71.9339
Jurs Wpsa 1
132.085
Jurs Wpsa 3
9.98618
Num Pi Bonds
0
Tcm Name En
AIIigator AIternanthera
Admet Psa 2 D
177.914
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
6
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
-6.83
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
1.11
Admet Ext Ppb
-9.6907
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
1
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 Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
4.20164
Shadow Xyfrac
0.67325
Shadow Xzfrac
0.63898
Shadow Yzfrac
0.72302
Strain Energy
45.3
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
462.116
Molecular Sasa
628.561
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.7554
Shadow Ylength
9.01986
Shadow Zlength
5.2419
Admet Bbb Level
4
Molecular Savol
555.988
Molecule Weight
462.44
Num Atom Classes
33
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.27305
Admet Solubility
-3.936
Minimized Energy
5.82
Molecular Weight
462.120
Molecular Volume
339.56
Molecular Weight
462.403
Num Macro Chains
0
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
7083.0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
11
Num Meso Stereo Atoms
0
Molecular Solubility
-2.279
Admet Ext Hepatotoxic
0.993683
Admet Unknown Alog P98
0
Molecular Surface Area
427.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
175.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.446
Admet Ext Ppb Applicability#Md
13.1359
Fda Maximum Daily Dose (Fdamdd)
0.036
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.1073
Admet Ext Ppb Applicability#Mdpvalue
0.003488
Molecular Fractional Polar Surface Area
0.41
Admet Ext Hepatotoxic Applicability#Md
11.3203
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00213
Quantitative Estimate Of Drug Likeness（Qed）
0.302