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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 49067
- Core Entity Id
- 92078
- Source Entity Count
- 1
- Preferred Name
- neopuerarin
- Name En
- Pubchem Id
- 15068212
- Smiles Canonical
- O=c1c(-c2ccc(O)cc2)coc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12
- Molecular Formula
- C21H20O10
- Molecular Weight
- 432.3780
- Inchikey
- RIQBSCOBOICSFR-OACYRQNASA-N
- Inchi
- InChI=1S/C21H20O10/c22-7-14-16(26)17(27)18(28)21(30-14)31-20-13(24)6-5-11-15(25)12(8-29-19(11)20)9-1-3-10(23)4-2-9/h1-6,8,14,16-18,21-24,26-28H,7H2/t14-,16-,17+,18-,21+/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 0.2100
- Num H Donors
- 6
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- Polar Surface Area
- 166.1400
- Molecular Volume
- 316.2400
- Alogp
- 0.2100
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
neopuerarin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
neopuerarin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN030384
Etcm Ingredient
neopuerarin
Itcmdb Generated
ITX-INGREDIENT-CBEA3BA46AF7ITX-INGREDIENT-E8C1B7D4CA5D
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.88904
Jx
1.57448
Jy
1.67519
Bic
0.72122
Cic
1.06514
Phi
5.99058
Sic
0.785
Log D
-0.459
Sc 0
31
Sc 1
34
Sc 2
50
Alog P
0.21
Chi 0
22.2837
Chi 1
14.8118
Chi 2
13.6436
Pmi X
437.706
Energy
44.32
Sc 3 C
13
Sc 3 P
70
Smiles
c1(O[H])c(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c(OC([H])=C(c3c([H])c([H])c(O[H])c([H])c3[H])C4=O)c4c([H])c1[H]
Zagreb
168
37 Flag
37
Chi 3 C
2.3385
Chi 3 P
12.4868
Chi V 0
15.9516
Chi V 1
9.35552
Chi V 2
7.13099
C Count
21
Kappa 1
24.1349
Kappa 2
10.092
Kappa 3
4.8
N Count
0
O Count
10
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
103.253
Chi 3 Ch
0
Dipole X
3.57331
Dipole Y
7.41858
Dipole Z
-0.16243
Iac Mean
1.51759
Is Chiral
0
Tcm Name
葛根
Chi V 3 C
0.92982
Chi V 3 P
5.136
Es Sum D O
12.98
Es Sum T N
0
E Adj Equ
490.948
E Adj Mag
664.386
Hba Count
4
Hbd Count
6
Iac Total
77.3972
Jurs Rasa
0.48501
Jurs Rncg
0.10423
Jurs Rncs
4.22153
Jurs Rpcg
0.12841
Jurs Rpcs
0.93044
Jurs Rpsa
0.51498
Jurs Sasa
579.646
Jurs Tasa
281.137
Jurs Tpsa
298.509
Num Atoms
31
Num Bonds
34
Num Rings
4
Shadow Xy
113.98
Shadow Xz
51.3381
Shadow Yz
39.0902
Shadow Nu
3.33275
Tcm Name2
葛根Pueraria lobata
V Adj Equ
354.371
V Adj Mag
413.947
Mol2 Path
/TCM_database/1.解表药(28-28)/2.发散风热药(12-12)/葛根/葛根Pueraria lobata/structure/neopuerarin.mol2
Chi V 3 Ch
0
Dipole Mag
8.23592
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
58.997
Es Sum Ss O
16.346
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.7118
Kappa 2 Am
8.55331
Kappa 3 Am
3.92134
Num Chains
9
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.449
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.291
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.163
Es Sum Dss C
-0.234
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-339.086
Jurs Dpsa 3
127.681
Jurs Fnsa 1
0.79249
Jurs Fnsa 2
-2.99221
Jurs Fnsa 3
-0.19845
Jurs Fpsa 1
0.2075
Jurs Fpsa 2
0.31982
Jurs Fpsa 3
0.02183
Jurs Pnsa 1
459.366
Jurs Pnsa 2
-1734.42
Jurs Pnsa 3
-115.027
Jurs Ppsa 1
120.28
Jurs Ppsa 3
12.6545
Jurs Wnsa 1
266.269
Jurs Wnsa 2
-1005.35
Jurs Wnsa 3
-66.6746
Jurs Wpsa 1
69.7198
Jurs Wpsa 3
7.33509
Num Pi Bonds
0
Tcm Name En
Radix Puerariae
Level1 Name
1.解表药(28-28)
Level2 Name
2.发散风热药(12-12)
Admet Psa 2 D
168.984
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
6
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.656
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.759
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
10
Num H Donors
6
Admet Alog P98
0.21
Admet Ext Ppb
-21.1385
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
1
Es Count Dss C
2
Es Count S Ch3
0
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
20
Num Ring Bonds
23
Organic Count
31
Rad Of Gyration
3.68097
Shadow Xyfrac
0.6027
Shadow Xzfrac
0.675
Shadow Yzfrac
0.68888
Strain Energy
42.07
Es Count Ss Ch2
1
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
432.106
Molecular Sasa
597.66
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.921
Shadow Ylength
11.8783
Shadow Zlength
4.77712
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-heat dispersing
Admet Bbb Level
4
Molecular Savol
529.769
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
10
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.92403
Admet Solubility
-2.641
Minimized Energy
2.25
Molecular Weight
432.110
Molecular Volume
316.24
Molecular Weight
432.378
Num Macro Chains
0
Molecular Formula
C21H20O10
Molecular Formula
C21H20O10
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
31
Num Explicit Bonds
34
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
4
Molecular Polar Sasa
274.592
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.225
Admet Ext Hepatotoxic
-3.94446
Admet Unknown Alog P98
0
Molecular Surface Area
391.22
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
10
Molecular Polar Surface Area
166.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.459
Admet Ext Ppb Applicability#Md
11.9895
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.9003
Admet Ext Ppb Applicability#Mdpvalue
0.096926
Molecular Fractional Polar Surface Area
0.424
Admet Ext Hepatotoxic Applicability#Md
9.49584
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000385
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.233081
Quantitative Estimate Of Drug Likeness（Qed）
0.331