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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27660
- Core Entity Id
- 33928
- Source Entity Count
- 1
- Preferred Name
- Ningposide b
- Name En
- Pubchem Id
- 5320176
- Smiles Canonical
- CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC)O)OC(=O)C
- Molecular Formula
- C18H22O9
- Molecular Weight
- 382.3650
- Inchikey
- BCCVUXNXLHXLEU-GXUBFAJUSA-N
- Inchi
- InChI=1S/C18H22O9/c1-9-16(26-10(2)19)15(22)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16-,17+,18+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.3555
- Num H Donors
- 3
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4880
- Polar Surface Area
- 131.7500
- Molecular Volume
- 294.6300
- Alogp
- 1.0060
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ningposide B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ningposide B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ningposide b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ningposide b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ningposide b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
AC1NSZ4O
Role
alias
Source
TCMBank
Preferred
No
Name
Ningposide B
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3R,4R,5R,6S)-5-acetyloxy-2,4-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
ningposides B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
玄参
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XUAN SHEN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Ningpo Figwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
AC1NSZ4O[(2R,3R,4R,5R,6S)-5-acetyloxy-2,4-dihydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateningposides B玄参XUAN SHENNingpo Figwort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037010
Npass
NPC194953
Tcmid
15610
Sym Map
SMIT16865
Pub Chem
5320176
Tcmbank
TCMBANKIN021078TCMBANKIN033965TCMBANKIN054409
Etcm Ingredient
Ningposide Bningposides B
Itcmdb Generated
ITX-INGREDIENT-FCA2C6A62F57ITX-INGREDIENT-3AE358DC78EEITX-INGREDIENT-AAB840D96E71ITX-INGREDIENT-3B3394921B6A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.06026
Jx
1.94129
Jy
2.09224
Bic
0.79809
Cic
0.69462
Phi
7.33442
Sic
0.85391
Log D
1.003
Sc 0
27
Sc 1
28
Sc 2
39
Type
Other ingredients
Alog P
1.006
Chi 0
20.1375
Chi 1
12.7225
Chi 2
11.7496
In Ch I
InChI=1S/C18H22O9/c1-9-16(26-10(2)19)15(22)17(18(23)25-9)27-14(21)7-5-11-4-6-12(20)13(8-11)24-3/h4-9,15-18,20,22-23H,1-3H3/b7-5+/t9-,15+,16-,17+,18+/m0/s1
Mol Wt
382.3650000000001
Pmi X
183.463
Energy
38.49
Sc 3 C
10
Sc 3 P
48
Smiles
CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC)O)OC(=O)C
Zagreb
134
37 Flag
37
Chi 3 C
2.23943
Chi 3 P
9.03733
Chi V 0
15.0646
Chi V 1
8.17108
Chi V 2
5.96252
C Count
18
Kappa 1
23.2806
Kappa 2
10.6838
Kappa 3
6.5
Mol Log P
0.3554999999999996
N Count
0
O Count
9
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
91.33
Chi 3 Ch
0
Dipole X
-9.78121
Dipole Y
-6.55759
Dipole Z
-2.31487
Iac Mean
1.49847
In Ch Ikey
BCCVUXNXLHXLEU-GXUBFAJUSA-N
Is Chiral
0
Suppress
0
Tcm Name
玄蔘
Chi V 3 C
0.79128
Chi V 3 P
3.94091
Es Sum D O
23.183
Es Sum T N
0
E Adj Equ
366.423
E Adj Mag
490.261
Hba Count
6
Hbd Count
2
Iac Total
73.4253
Jurs Rasa
0.61821
Jurs Rncg
0.12301
Jurs Rncs
3.03141
Jurs Rpcg
0.19296
Jurs Rpcs
1.30497
Jurs Rpsa
0.38178
Jurs Sasa
597.353
Jurs Tasa
369.294
Jurs Tpsa
228.059
Num Atoms
27
Num Bonds
28
Num Rings
2
Shadow Xy
101.389
Shadow Xz
60.7225
Shadow Yz
32.9359
Shadow Nu
3.65098
Tcm Name2
XUAN SHEN
V Adj Equ
284.941
V Adj Mag
325.212
Mol2 Path
/TCM_database/2.清热药(64-64)/4.清热凉血药(6-6)/玄蔘/structure/ningposides B.mol2
Reference
741
Chi V 3 Ch
0
Dipole Mag
12.0014
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
29.764
Es Sum Ss O
20.159
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.3215
Kappa 2 Am
9.28775
Kappa 3 Am
5.49938
Num Hdonors
3
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
4.454
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.734
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.475
Es Sum Dss C
-1.498
Es Sum S Ch3
4.068
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-144.733
Jurs Dpsa 3
92.6196
Jurs Fnsa 1
0.62114
Jurs Fnsa 2
-1.95576
Jurs Fnsa 3
-0.12914
Jurs Fpsa 1
0.37885
Jurs Fpsa 2
0.56126
Jurs Fpsa 3
0.02591
Jurs Pnsa 1
371.043
Jurs Pnsa 2
-1168.28
Jurs Pnsa 3
-77.1382
Jurs Ppsa 1
226.31
Jurs Ppsa 3
15.4814
Jurs Wnsa 1
221.643
Jurs Wnsa 2
-697.874
Jurs Wnsa 3
-46.0787
Jurs Wpsa 1
135.187
Jurs Wpsa 3
9.24786
Num Pi Bonds
0
Tcm Name En
Scrophularia ningpoensis
Level1 Name
2.清热药(64-64)
Level2 Name
4.清热凉血药(6-6)
Admet Psa 2 D
132.768
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
3
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
-6.342
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
3
Admet Alog P98
1.006
Admet Ext Ppb
-5.28684
Drug Likeness
0.488
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
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
3
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
9
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
12
Organic Count
27
Rad Of Gyration
4.12599
Shadow Xyfrac
0.62173
Shadow Xzfrac
0.68844
Shadow Yzfrac
0.73739
Strain Energy
25.12
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
382.126
Molecular Sasa
572.834
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9451
Shadow Ylength
9.08733
Shadow Zlength
4.91513
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and blood-cooling medicinal
Admet Bbb Level
4
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O)OC(=O)C
Molecular Savol
503.169
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-12.8109
Admet Solubility
-2.09
Canonical Smiles
CC1C(C(C(C(O1)O)OC(=O)C=CC2=CC(=C(C=C2)O)OC)O)OC(=O)C
Minimized Energy
13.37
Molecular Weight
382.130
Molecular Volume
294.63
Molecular Weight
382.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H22O9
Molecular Formula
C18H22O9
Molecular Formula
C18H22O9
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
27
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
7
Molecular Polar Sasa
200.957
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-3.297
Admet Ext Hepatotoxic
-7.08708
Admet Unknown Alog P98
0
Molecular Surface Area
385.45
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
131.75
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.35
Admet Ext Ppb Applicability#Md
15.945
Fda Maximum Daily Dose (Fdamdd)
0.043
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.5636
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.341
Admet Ext Hepatotoxic Applicability#Md
12.5941
Admet Ext Cyp2 D6 Applicability#Mdpvalue
7.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
1.2e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.488