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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 19214
- Core Entity Id
- 24536
- Source Entity Count
- 1
- Preferred Name
- Fissistigmoside
- Name En
- Pubchem Id
- 5317351
- Smiles Canonical
- COc1cc([C@H]2O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@@H]2CO)cc(OC)c1O
- Molecular Formula
- C17H24O10
- Molecular Weight
- 388.3690
- Inchikey
- UYXZFQQYRZUIEJ-HGZDTUEMSA-N
- Inchi
- InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11?,13?,14-,15?,16?,17?/m0/s1
- Isomeric Smiles
- COC1=CC(=CC(=C1O)OC)C2C(OC3[C@H](C([C@@H](OC3O2)CO)O)O)CO
- Cas Id
- Ob Score
- Mol Logp
- -1.3342
- Num H Donors
- 5
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4110
- Polar Surface Area
- 147.2900
- Molecular Volume
- 302.1800
- Alogp
- -1.0520
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fissistigmoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Fissistigmoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fissistigmoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fissistigmoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黑风藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HEI FENG TENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyflower Fissistimga
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黑风藤HEI FENG TENGManyflower Fissistimga
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026513
Npass
NPC282414
Tcmid
7802
Pub Chem
5317351
Tcmbank
TCMBANKIN042804
Etcm Ingredient
Fissistigmoside
Itcmdb Generated
ITX-INGREDIENT-1E517FC937D0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.66193
Jx
1.80803
Jy
1.9609
Bic
0.73238
Cic
1.09295
Phi
6.43311
Sic
0.77014
Log D
-1.09
Sc 0
27
Sc 1
29
Sc 2
42
Alog P
-1.052
Chi 0
19.7148
Chi 1
12.9426
Chi 2
11.277
In Ch I
InChI=1S/C17H24O10/c1-23-8-3-7(4-9(24-2)12(8)20)15-11(6-19)25-16-14(22)13(21)10(5-18)26-17(16)27-15/h3-4,10-11,13-22H,5-6H2,1-2H3/t10-,11?,13?,14-,15?,16?,17?/m0/s1
Mol Wt
388.3690000000001
Pmi X
243.502
Energy
39.42
Sc 3 C
11
Sc 3 P
60
Smiles
c1([H])c(OC([H])([H])[H])c(O[H])c(OC([H])([H])[H])c([H])c1[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])([C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)[C@]3([H])O2
Zagreb
142
Chi 3 C
1.84951
Chi 3 P
10.6157
Chi V 0
14.8877
Chi V 1
8.43795
Chi V 2
6.35912
Kappa 1
21.7027
Kappa 2
9.21201
Kappa 3
4.15999
Mol Log P
-1.3342
Sc 3 Ch
0
Alog P Mr
88.322
Chi 3 Ch
0
Dipole X
1.18941
Dipole Y
-0.94049
Dipole Z
-2.86519
Iac Mean
1.50094
In Ch Ikey
UYXZFQQYRZUIEJ-HGZDTUEMSA-N
Is Chiral
0
Tcm Name
黑风藤
Chi V 3 C
0.83672
Chi V 3 P
4.78548
Es Sum D O
0
Es Sum T N
0
E Adj Equ
394.108
E Adj Mag
536.955
Hba Count
5
Hbd Count
5
Iac Total
76.5484
Jurs Rasa
0.51386
Jurs Rncg
0.10607
Jurs Rncs
5.3875
Jurs Rpcg
0.1279
Jurs Rpcs
1.17392
Jurs Rpsa
0.48613
Jurs Sasa
567.316
Jurs Tasa
291.522
Jurs Tpsa
275.794
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
100.533
Shadow Xz
52.9195
Shadow Yz
38.4425
Shadow Nu
3.08769
Tcm Name2
HEI FENG TENG
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/3086.mol2
Reference
669
Chi V 3 Ch
0
Dipole Mag
3.24168
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
49.357
Es Sum Ss O
27.381
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.5516
Kappa 2 Am
8.4516
Kappa 3 Am
3.73579
Num Hdonors
5
Num Chains
8
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
3.012
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.565
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
2.757
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-41.7553
Jurs Dpsa 3
124.049
Jurs Fnsa 1
0.5368
Jurs Fnsa 2
-1.9913
Jurs Fnsa 3
-0.18379
Jurs Fpsa 1
0.46319
Jurs Fpsa 2
0.67858
Jurs Fpsa 3
0.03487
Jurs Pnsa 1
304.536
Jurs Pnsa 2
-1129.7
Jurs Pnsa 3
-104.266
Jurs Ppsa 1
262.781
Jurs Ppsa 3
19.7834
Jurs Wnsa 1
172.768
Jurs Wnsa 2
-640.894
Jurs Wnsa 3
-59.1516
Jurs Wpsa 1
149.08
Jurs Wpsa 3
11.2234
Num Pi Bonds
0
Tcm Name En
Manyflower Fissistimga
Admet Psa 2 D
148.727
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
5
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.953
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.623
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
5
Admet Alog P98
-1.052
Admet Ext Ppb
-12.0811
Drug Likeness
0.411
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
4
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 Hacceptors
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
17
Organic Count
27
Rad Of Gyration
3.09082
Shadow Xyfrac
0.56406
Shadow Xzfrac
0.66309
Shadow Yzfrac
0.66599
Strain Energy
25.5
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
388.137
Molecular Sasa
561.079
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6977
Shadow Ylength
11.3538
Shadow Zlength
5.08396
Admet Bbb Level
4
Isomeric Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3[C@H](C([C@@H](OC3O2)CO)O)O)CO
Molecular Savol
488.057
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.07611
Admet Solubility
-1.237
Canonical Smiles
COC1=CC(=CC(=C1O)OC)C2C(OC3C(C(C(OC3O2)CO)O)O)CO
Minimized Energy
13.92
Molecular Weight
388.140
Molecular Volume
302.18
Molecular Weight
388.366
Num Macro Chains
0
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Molecular Formula
C17H24O10
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
224.313
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.642
Admet Ext Hepatotoxic
-2.80551
Admet Unknown Alog P98
0
Molecular Surface Area
375.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
147.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.399
Admet Ext Ppb Applicability#Md
11.324
Fda Maximum Daily Dose (Fdamdd)
0.006
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
16.4076
Admet Ext Ppb Applicability#Mdpvalue
0.324869
Molecular Fractional Polar Surface Area
0.391
Admet Ext Hepatotoxic Applicability#Md
9.22163
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.349057
Quantitative Estimate Of Drug Likeness（Qed）
0.411