Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 54453
- Core Entity Id
- 97464
- Source Entity Count
- 1
- Preferred Name
- Sativin
- Name En
- Pubchem Id
- 90658537
- Smiles Canonical
- COc1ccc([C@H]2COc3cc(O)ccc3C2)c(OC)c1
- Molecular Formula
- C17H18O4
- Molecular Weight
- 286.3220
- Inchikey
- TUXCLJQCYVCGDW-GFCCVEGCSA-N
- Inchi
- InChI=1S/C17H18O4/c1-19-14-5-6-15(17(9-14)20-2)12-7-11-3-4-13(18)8-16(11)21-10-12/h3-6,8-9,12,18H,7,10H2,1-2H3/t12-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.4210
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 47.9200
- Molecular Volume
- 230.1500
- Alogp
- 3.4210
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sativin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Sativin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
毛刺锦鸡儿; 亚马逊鱼藤; 花序梗百脉根;
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CI JIN JI ER; YA MA XUN YU TENG; HUA XU GENG BAI MAI GEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Peasshrub; Amazonian jeweIvine*; Amazonian Jewelvine*; Greater Bird’s-foot-trefoil
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
毛刺锦鸡儿; 亚马逊鱼藤; 花序梗百脉根;MAO CI JIN JI ER; YA MA XUN YU TENG; HUA XU GENG BAI MAI GENTibet Peasshrub; Amazonian jeweIvine*; Amazonian Jewelvine*; Greater Bird’s-foot-trefoil
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN052256
Etcm Ingredient
Sativin
Itcmdb Generated
ITX-INGREDIENT-99460335D161ITX-INGREDIENT-CB72B2A95C8E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.49922
Jx
1.84191
Jy
1.92422
Bic
0.7203
Cic
0.89308
Phi
4.03319
Sic
0.79667
Log D
3.404
Sc 0
21
Sc 1
23
Sc 2
32
Alog P
3.421
Chi 0
14.8196
Chi 1
10.207
Chi 2
8.93102
Pmi X
92.6922
Energy
37.39
Sc 3 C
7
Sc 3 P
43
Smiles
c1([H])c(OC([H])([H])[C@]([H])(c2c([H])c([H])c(OC([H])([H])[H])c([H])c2OC([H])([H])[H])C3([H])[H])c3c([H])c([H])c1O[H]
Zagreb
110
Chi 3 C
1.29554
Chi 3 P
7.77284
Chi V 0
12.1276
Chi V 1
6.87594
Chi V 2
5.11195
Kappa 1
15.879
Kappa 2
7.05078
Kappa 3
3.50459
Sc 3 Ch
0
Alog P Mr
79.618
Chi 3 Ch
0
Dipole X
-1.27599
Dipole Y
-2.74457
Dipole Z
-0.19322
Iac Mean
1.37397
Is Chiral
0
Tcm Name
毛刺锦鸡儿; 亚马逊鱼藤; 花序梗百脉根;
Admet Bbb
0.15
Chi V 3 C
0.59016
Chi V 3 P
3.83754
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
3
Hbd Count
1
Iac Total
53.5852
Jurs Rasa
0.77749
Jurs Rncg
0.22254
Jurs Rncs
11.5411
Jurs Rpcg
0.17095
Jurs Rpcs
1.07355
Jurs Rpsa
0.2225
Jurs Sasa
470.943
Jurs Tasa
366.154
Jurs Tpsa
104.789
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
81.7631
Shadow Xz
47.3626
Shadow Yz
27.4373
Shadow Nu
3.69127
Tcm Name2
MAO CI JIN JI ER; YA MA XUN YU TENG; HUA XU GENG BAI MAI GEN
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/7542.mol2
Reference
658, 4514
Chi V 3 Ch
0
Dipole Mag
3.03283
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
9.497
Es Sum Ss O
16.482
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.2271
Kappa 2 Am
5.95322
Kappa 3 Am
2.84318
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
11.113
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.787
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
Es Sum S Ch3
3.3
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-96.5771
Jurs Dpsa 3
51.0721
Jurs Fnsa 1
0.60253
Jurs Fnsa 2
-0.97683
Jurs Fnsa 3
-0.08931
Jurs Fpsa 1
0.39746
Jurs Fpsa 2
0.18772
Jurs Fpsa 3
0.01914
Jurs Pnsa 1
283.76
Jurs Pnsa 2
-460.028
Jurs Pnsa 3
-42.0565
Jurs Ppsa 1
187.183
Jurs Ppsa 3
9.01568
Jurs Wnsa 1
133.635
Jurs Wnsa 2
-216.647
Jurs Wnsa 3
-19.8062
Jurs Wpsa 1
88.1524
Jurs Wpsa 3
4.24586
Num Pi Bonds
0
Tcm Name En
Tibet Peasshrub; Amazonian jeweIvine*; Amazonian Jewelvine*; Greater Bird’s-foot-trefoil
Admet Psa 2 D
47.605
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
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.428
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.224
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
3.421
Admet Ext Ppb
0.935346
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
18
Num Ring Bonds
17
Organic Count
21
Rad Of Gyration
3.4547
Shadow Xyfrac
0.58667
Shadow Xzfrac
0.73015
Shadow Yzfrac
0.7267
Strain Energy
35.44
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.121
Molecular Sasa
490.222
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4738
Shadow Ylength
9.00658
Shadow Zlength
4.19199
Admet Bbb Level
1
Molecular Savol
429.948
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.844077
Admet Solubility
-4.206
Minimized Energy
1.95
Molecular Weight
286.120
Molecular Volume
230.15
Molecular Weight
286.322
Num Macro Chains
0
Molecular Formula
C17H18O4
Molecular Formula
C17H18O4
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.911
Admet Ext Hepatotoxic
-1.93932
Admet Unknown Alog P98
0
Molecular Surface Area
292.44
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.92
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
11.0645
Fda Maximum Daily Dose (Fdamdd)
0.891
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.81266
Admet Ext Ppb Applicability#Mdpvalue
0.453209
Molecular Fractional Polar Surface Area
0.163
Admet Ext Hepatotoxic Applicability#Md
10.1539
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.152259
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.063807
Quantitative Estimate Of Drug Likeness（Qed）
0.941