Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 4Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 52687
- Core Entity Id
- 95698
- Source Entity Count
- 1
- Preferred Name
- Batatasin Iii
- Name En
- Pubchem Id
- 10466989
- Smiles Canonical
- COC1=CC(=CC(=C1)O)CCC2=CC(=CC=C2)O
- Molecular Formula
- C15H16O3
- Molecular Weight
- 244.2860
- Inchikey
- VYQXIUVIYICVCM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H16O3/c1-18-15-9-12(8-14(17)10-15)6-5-11-3-2-4-13(16)7-11/h2-4,7-10,16-17H,5-6H2,1H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 3.7600
- Num H Donors
- 2
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 49.6900
- Molecular Volume
- 196.1900
- Alogp
- 3.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Batatasin III
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Batatasin Iii
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
白芨
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Bletilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白芨BAI JICommon Bletilla
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN047426
Itcmdb Generated
ITX-INGREDIENT-7F766A11B368
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.01687
Jx
2.03343
Jy
2.09305
Bic
0.64964
Cic
1.15304
Phi
4.09785
Sic
0.72348
Log D
3.742
Sc 0
18
Sc 1
19
Sc 2
25
Type
Other ingredients
Alog P
3.76
Chi 0
12.9578
Chi 1
8.66903
Chi 2
7.66773
Pmi X
77.7965
Energy
27.13
Sc 3 C
5
Sc 3 P
29
Zagreb
88
37 Flag
37
Chi 3 C
1.18972
Chi 3 P
5.74358
Chi V 0
10.2583
Chi V 1
5.82011
Chi V 2
4.20918
C Count
15
Kappa 1
14.41
Kappa 2
6.9632
Kappa 3
4.56599
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
70.247
Chi 3 Ch
0
Dipole X
-2.86042
Dipole Y
-0.00647
Dipole Z
-0.00019
Iac Mean
1.34163
Is Chiral
0
Suppress
0
Tcm Name
白芨
Admet Bbb
0.208
Chi V 3 C
0.45281
Chi V 3 P
2.79969
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
1
Hbd Count
2
Iac Total
45.6155
Jurs Rasa
0.71184
Jurs Rncg
0.24992
Jurs Rncs
13.0142
Jurs Rpcg
0.29175
Jurs Rpcs
2.04349
Jurs Rpsa
0.28815
Jurs Sasa
438.029
Jurs Tasa
311.81
Jurs Tpsa
126.218
Num Atoms
18
Num Bonds
19
Num Rings
2
Shadow Xy
73.2669
Shadow Xz
39.1632
Shadow Yz
21.5012
Shadow Nu
4.08827
Tcm Name2
BAI JI
V Adj Equ
168.967
V Adj Mag
199.421
Mol2 Path
/TCM_database/2007_3d_all/02165.mol2
Reference
660, 5022
Chi V 3 Ch
0
Dipole Mag
2.86042
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
18.922
Es Sum Ss O
5.106
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.7685
Kappa 2 Am
5.7768
Kappa 3 Am
3.65955
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.416
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
3.217
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
1.577
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-265.579
Jurs Dpsa 3
57.399
Jurs Fnsa 1
0.80315
Jurs Fnsa 2
-1.15942
Jurs Fnsa 3
-0.12107
Jurs Fpsa 1
0.19684
Jurs Fpsa 2
0.05224
Jurs Fpsa 3
0.00997
Jurs Pnsa 1
351.804
Jurs Pnsa 2
-507.857
Jurs Pnsa 3
-53.0299
Jurs Ppsa 1
86.2249
Jurs Ppsa 3
4.36905
Jurs Wnsa 1
154.1
Jurs Wnsa 2
-222.456
Jurs Wnsa 3
-23.2286
Jurs Wpsa 1
37.7689
Jurs Wpsa 3
1.91377
Num Pi Bonds
0
Tcm Name En
Common Bletilla
Admet Psa 2 D
50.561
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
1.592
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
3
Num H Donors
2
Admet Alog P98
3.76
Admet Ext Ppb
-0.03418
Es Count Aa Ch
7
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
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
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
16
Num Ring Bonds
12
Organic Count
18
Rad Of Gyration
3.44994
Shadow Xyfrac
0.65505
Shadow Xzfrac
0.82857
Shadow Yzfrac
0.7859
Strain Energy
29.69
Es Count Ss Ch2
2
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
244.11
Molecular Sasa
451.285
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.9009
Shadow Ylength
8.04614
Shadow Zlength
3.40019
Admet Bbb Level
1
Molecular Savol
396.663
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.196955
Admet Solubility
-3.466
Minimized Energy
-2.56
Molecular Volume
196.19
Molecular Weight
244.286
Molecule Formula
C15H16O3
Num Macro Chains
0
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
18
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
93.6851
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-3.69
Admet Ext Hepatotoxic
-2.40316
Admet Unknown Alog P98
0
Molecular Surface Area
258.21
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
49.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.207
Admet Ext Ppb Applicability#Md
9.50381
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
9.84987
Admet Ext Ppb Applicability#Mdpvalue
0.977232
Molecular Fractional Polar Surface Area
0.192
Admet Ext Hepatotoxic Applicability#Md
10.8469
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.14467
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00997