Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35305
- Core Entity Id
- 42430
- Source Entity Count
- 1
- Preferred Name
- Tinosporin
- Name En
- Pubchem Id
- 442015
- Smiles Canonical
- C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2C=C[C@]1(O)C(=O)O2
- Molecular Formula
- C20H22O6
- Molecular Weight
- 0.0000
- Inchikey
- AALLCALQGXXWNA-QJNFORGASA-N
- Inchi
- InChI=1S/C20H22O6/c1-18-9-14(11-5-8-24-10-11)25-16(21)12(18)3-6-19(2)15(18)13-4-7-20(19,23)17(22)26-13/h4-5,7-8,10,12-15,23H,3,6,9H2,1-2H3/t12-,13+,14-,15-,18+,19+,20-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.8490
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 85.9700
- Molecular Volume
- 279.5400
- Alogp
- 1.8490
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tinosporin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Tinosporin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tinosporin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
tinosporin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白毛藤; 金果榄; 千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI MAO TENG; JIN GUO LAN; QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bittersweet; HairystaIk Tinospora ; Bitter Nightshade Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
千年不烂心
Role
TCM_name
Source
TCMBank
Preferred
No
Name
QIAN NIAN BU LAN XIN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Bitter Nightshade Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白毛藤; 金果榄; 千年不烂心BAI MAO TENG; JIN GUO LAN; QIAN NIAN BU LAN XINBittersweet; HairystaIk Tinospora ; Bitter Nightshade Fruit千年不烂心QIAN NIAN BU LAN XINBitter Nightshade Fruit
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046474
Tcm Id
24063475
Tcmbank
TCMBANKIN001012TCMBANKIN057432TCMBANKIN054474
Etcm Ingredient
Tinosporin
Itcmdb Generated
ITX-INGREDIENT-B11CAD05255DITX-INGREDIENT-DCF96ABBE616ITX-INGREDIENT-C1AAF8FD9A4F
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.1039
Jx
1.5616
Jy
1.63091
Bic
0.79691
Cic
0.59652
Phi
3.11884
Sic
0.87309
Log D
1.849
Sc 0
26
Sc 1
30
Sc 2
50
Alog P
1.849
Chi 0
18.3196
Chi 1
12.2943
Chi 2
12.6208
Pmi X
179.742
Energy
115.97
Sc 3 C
19
Sc 3 P
77
Smiles
C([H])([C@@]([H])(OC1=O)[C@@]([H])([C@](C([H])([H])[H])(C([H])([H])[C@](c2c([H])c([H])oc2[H])([H])OC3=O)[C@@]3([H])C([H])([H])C4([H])[H])[C@@]45C([H])([H])[H])=C([H])[C@]15O[H]
Zagreb
160
Chi 3 C
3.08837
Chi 3 P
11.9031
Chi V 0
14.8059
Chi V 1
9.14925
Chi V 2
8.67397
Kappa 1
18.0556
Kappa 2
5.76
Kappa 3
2.23444
Sc 3 Ch
0
Alog P Mr
90.223
Chi 3 Ch
0
Dipole X
0.63566
Dipole Y
1.47963
Dipole Z
-1.10814
Iac Mean
1.41713
Is Chiral
0
Tcm Name
白毛藤; 金果榄; 千年不烂心
Admet Bbb
-0.941
Chi V 3 C
2.11053
Chi V 3 P
7.50907
Es Sum D O
25.217
Es Sum T N
0
E Adj Equ
452.932
E Adj Mag
664.386
Hba Count
5
Hbd Count
0
Iac Total
68.0224
Jurs Rasa
0.63784
Jurs Rncg
0.17069
Jurs Rncs
6.14537
Jurs Rpcg
0.27203
Jurs Rpcs
0.52562
Jurs Rpsa
0.36215
Jurs Sasa
498.695
Jurs Tasa
318.09
Jurs Tpsa
180.605
Num Atoms
26
Num Bonds
30
Num Rings
5
Shadow Xy
77.2121
Shadow Xz
62.9267
Shadow Yz
43.5182
Shadow Nu
1.75283
Tcm Name2
BAI MAO TENG; JIN GUO LAN; QIAN NIAN BU LAN XIN
V Adj Equ
292.241
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8441.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
1.95483
Es Sum Aa N
0
Es Sum Aa O
5.166
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
11.168
Es Sum Ss O
11.269
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.4163
Kappa 2 Am
4.93959
Kappa 3 Am
1.85578
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.978
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.831
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.381
Es Sum Dss C
-0.786
Es Sum S Ch3
4.043
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-273.592
Jurs Dpsa 3
69.8079
Jurs Fnsa 1
0.7743
Jurs Fnsa 2
-1.70022
Jurs Fnsa 3
-0.12537
Jurs Fpsa 1
0.22569
Jurs Fpsa 2
0.24741
Jurs Fpsa 3
0.01461
Jurs Pnsa 1
386.143
Jurs Pnsa 2
-847.887
Jurs Pnsa 3
-62.5204
Jurs Ppsa 1
112.551
Jurs Ppsa 3
7.28749
Jurs Wnsa 1
192.568
Jurs Wnsa 2
-422.837
Jurs Wnsa 3
-31.1786
Jurs Wpsa 1
56.1287
Jurs Wpsa 3
3.63423
Num Pi Bonds
0
Tcm Name En
Bittersweet; HairystaIk Tinospora ; Bitter Nightshade Fruit
Admet Psa 2 D
85.831
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.785
Es Sum Ss Nh2
0
Es Sum Sss Ch
-1.23
Es Sum Sss Nh
0
Es Sum Ssss C
-2.744
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
1
Admet Alog P98
1.849
Admet Ext Ppb
-2.67107
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
24
Organic Count
26
Rad Of Gyration
2.96251
Shadow Xyfrac
0.62476
Shadow Xzfrac
0.57785
Shadow Yzfrac
0.61722
Strain Energy
55.78
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
3
Es Count Ssss N
0
Molecular Mass
358.142
Molecular Sasa
500.14
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.8159
Shadow Ylength
8.94525
Shadow Zlength
7.88199
Admet Bbb Level
3
Molecular Savol
438.037
Num Atom Classes
26
Num Bridge Bonds
9
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.46741
Admet Solubility
-4.025
Minimized Energy
60.19
Molecular Weight
358.140
Molecular Volume
279.54
Molecular Weight
0358.385
Num Macro Chains
0
Molecular Formula
C20H22O6
Molecular Formula
C20H22O6
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
26
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
1
Molecular Polar Sasa
134.631
Num Bridge Head Atoms
2
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-3.91
Admet Ext Hepatotoxic
-3.13134
Admet Unknown Alog P98
0
Molecular Surface Area
340.84
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
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
85.97
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.269
Admet Ext Ppb Applicability#Md
11.9175
Fda Maximum Daily Dose (Fdamdd)
0.471
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.6168
Admet Ext Ppb Applicability#Mdpvalue
0.113302
Molecular Fractional Polar Surface Area
0.252
Admet Ext Hepatotoxic Applicability#Md
10.4112
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000745
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.033934
Quantitative Estimate Of Drug Likeness（Qed）
0.613