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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48566
- Core Entity Id
- 91577
- Source Entity Count
- 1
- Preferred Name
- veragensin
- Name En
- Pubchem Id
- 162826743
- Smiles Canonical
- CC[C@@H]1[C@H](C)[C@@H](c2ccc(OC)c(OC)c2)O[C@H]1c1ccc(OC)c(OC)c1
- Molecular Formula
- C23H30O5
- Molecular Weight
- 386.4810
- Inchikey
- NBJAKILVLBEXSS-WCQWESQNSA-N
- Inchi
- InChI=1S/C23H30O5/c1-7-17-14(2)22(15-8-10-18(24-3)20(12-15)26-5)28-23(17)16-9-11-19(25-4)21(13-16)27-6/h8-14,17,22-23H,7H2,1-6H3/t14-,17+,22-,23-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.7650
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 7
- Drug Likeness
- Polar Surface Area
- 46.1500
- Molecular Volume
- 335.7900
- Alogp
- 4.7650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
veragensin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
veragensin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
辛夷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Flos Magnoliae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
辛夷Flos Magnoliae1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028839
Etcm Ingredient
veragensin
Itcmdb Generated
ITX-INGREDIENT-129529F1877FITX-INGREDIENT-FBA344ED5892
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32129
Jx
1.86776
Jy
1.95998
Bic
0.64242
Cic
1.48605
Phi
6.85636
Sic
0.69087
Log D
4.765
Sc 0
28
Sc 1
30
Sc 2
42
Alog P
4.765
Chi 0
20.2588
Chi 1
13.5699
Chi 2
11.3142
Pmi X
189.165
Energy
67.44
Sc 3 C
10
Sc 3 P
60
Smiles
[C@@]1([H])(C([H])([H])C([H])([H])[H])[C@]([H])(c2c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c([H])c2[H])O[C@]([H])(c3c([H])c([H])c(OC([H])([H])[H])c(OC([H])([H])[H])c3[H])[C@@]1([H])C([H])([H])[H]
Zagreb
144
37 Flag
37
Chi 3 C
1.60069
Chi 3 P
10.5857
Chi V 0
17.5219
Chi V 1
9.66701
Chi V 2
7.13734
C Count
23
Kappa 1
22.68
Kappa 2
10.3469
Kappa 3
4.69444
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
108.515
Chi 3 Ch
0
Dipole X
-0.24776
Dipole Y
0.17304
Dipole Z
-0.69462
Iac Mean
1.32594
Is Chiral
0
Tcm Name
辛夷
Admet Bbb
0.612
Chi V 3 C
0.89276
Chi V 3 P
5.77863
Es Sum D O
0
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
5
Hbd Count
0
Iac Total
76.9046
Jurs Rasa
0.86868
Jurs Rncg
0.16719
Jurs Rncs
1.97054
Jurs Rpcg
0.13792
Jurs Rpcs
0.99937
Jurs Rpsa
0.13131
Jurs Sasa
611.959
Jurs Tasa
531.599
Jurs Tpsa
80.3596
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
111.858
Shadow Xz
60.0597
Shadow Yz
37.1022
Shadow Nu
3.13078
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/辛夷/structure/veragensin.mol2
Chi V 3 Ch
0
Dipole Mag
0.7575
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
0
Es Sum Ss O
28.315
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.9611
Kappa 2 Am
9.1588
Kappa 3 Am
4.02585
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
12.053
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.104
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
11.08
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-56.4485
Jurs Dpsa 3
53.8533
Jurs Fnsa 1
0.54612
Jurs Fnsa 2
-1.19207
Jurs Fnsa 3
-0.06504
Jurs Fpsa 1
0.45387
Jurs Fpsa 2
0.34599
Jurs Fpsa 3
0.02296
Jurs Pnsa 1
334.204
Jurs Pnsa 2
-729.496
Jurs Pnsa 3
-39.8008
Jurs Ppsa 1
277.755
Jurs Ppsa 3
14.0524
Jurs Wnsa 1
204.519
Jurs Wnsa 2
-446.421
Jurs Wnsa 3
-24.3565
Jurs Wpsa 1
169.975
Jurs Wpsa 3
8.59951
Num Pi Bonds
0
Tcm Name En
Flos Magnoliae
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
44.65
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
0
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.031
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.747
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
0
Admet Alog P98
4.765
Admet Ext Ppb
1.91869
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
0
Es Count Dss C
0
Es Count S Ch3
6
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
30
Num Ring Bonds
17
Organic Count
28
Rad Of Gyration
3.81918
Shadow Xyfrac
0.60334
Shadow Xzfrac
0.60247
Shadow Yzfrac
0.62654
Strain Energy
42.63
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
386.209
Molecular Sasa
628.284
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.6664
Shadow Ylength
10.4943
Shadow Zlength
5.64278
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Molecular Savol
543.711
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
5
Num Repeat Units
0
Admet Ext Cyp2 D6
0.258366
Admet Solubility
-5.631
Minimized Energy
24.81
Molecular Weight
386.210
Molecular Volume
335.79
Molecular Weight
386.481
Num Macro Chains
0
Molecular Formula
C23H30O5
Molecular Formula
C23H30O5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
7
Molecular Polar Sasa
46.8049
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-5.967
Admet Ext Hepatotoxic
-3.02493
Admet Unknown Alog P98
0
Molecular Surface Area
423.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
46.15
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.074
Admet Ext Ppb Applicability#Md
8.71935
Fda Maximum Daily Dose (Fdamdd)
0.038
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.2946
Admet Ext Ppb Applicability#Mdpvalue
0.999129
Molecular Fractional Polar Surface Area
0.108
Admet Ext Hepatotoxic Applicability#Md
9.89282
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1.3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.112744
Quantitative Estimate Of Drug Likeness（Qed）
0.655