Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 42757
- Core Entity Id
- 85768
- Source Entity Count
- 1
- Preferred Name
- beta-eudesmene
- Name En
- Pubchem Id
- 442393
- Smiles Canonical
- C=C(C)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@H]2C1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3510
- Inchikey
- YOVSPTNQHMDJAG-QLFBSQMISA-N
- Inchi
- InChI=1S/C15H24/c1-11(2)13-7-9-15(4)8-5-6-12(3)14(15)10-13/h13-14H,1,3,5-10H2,2,4H3/t13-,14+,15-/m1/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 4.8070
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 0.0000
- Molecular Volume
- 201.3400
- Alogp
- 4.8070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
beta-eudesmene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua2.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN009107
Itcmdb Generated
ITX-INGREDIENT-9CB82AE99A18
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32323
Jx
2.15596
Jy
2.15596
Bic
0.79695
Cic
0.58365
Phi
2.78764
Sic
0.8506
Log D
4.807
Sc 0
15
Sc 1
16
Sc 2
24
Alog P
4.807
Chi 0
11.052
Chi 1
7.02749
Chi 2
6.9085
Pmi X
58.2712
Energy
1.97
Sc 3 C
8
Sc 3 P
31
Smiles
[C@]1([H])([C@@](C([H])([H])[H])(C([H])([H])C([H])([H])[C@@]([H])(C(C([H])([H])[H])=C([H])[H])C1([H])[H])C([H])([H])C2([H])[H])C(=C([H])[H])C2([H])[H]
Zagreb
80
37 Flag
37
Chi 3 C
1.65613
Chi 3 P
5.57514
Chi V 0
10.3116
Chi V 1
6.35853
Chi V 2
6.03607
C Count
15
Kappa 1
11.4844
Kappa 2
4.10763
Kappa 3
2.09781
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
66.379
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
0.96123
Is Chiral
0
Tcm Name
青蒿
Admet Bbb
1.332
Chi V 3 C
1.39744
Chi V 3 P
4.86089
Es Sum D O
0
Es Sum T N
0
E Adj Equ
178.23
E Adj Mag
268.078
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.1289
Jurs Rncs
7.03643
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
375.815
Jurs Tasa
375.815
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
59.0567
Shadow Xz
39.5801
Shadow Yz
28.7258
Shadow Nu
2.01683
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/beta-eudesmene.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.9801
Kappa 2 Am
3.80822
Kappa 3 Am
1.91224
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
8.442
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.907
Es Sum S Ch3
4.676
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-375.815
Jurs Dpsa 3
22.8495
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.77432
Jurs Fnsa 3
-0.0608
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
375.815
Jurs Pnsa 2
-290.997
Jurs Pnsa 3
-22.8495
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
141.237
Jurs Wnsa 2
-109.361
Jurs Wnsa 3
-8.58718
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Artemisia annua
Level1 Name
2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
0
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
8.111
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.541
Es Sum Sss Nh
0
Es Sum Ssss C
0.57
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.807
Admet Ext Ppb
1.18851
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
2
Es Count Dds N
0
Es Count Ds Ch
0
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
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.7111
Shadow Xyfrac
0.66506
Shadow Xzfrac
0.64859
Shadow Yzfrac
0.65243
Strain Energy
0.66
Es Count Ss Ch2
6
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
411.003
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.0939
Shadow Ylength
8.00415
Shadow Zlength
5.50067
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
0
Molecular Savol
349.697
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.549895
Admet Solubility
-5.641
Minimized Energy
1.31
Molecular Volume
201.34
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.524
Admet Ext Hepatotoxic
-7.20512
Admet Unknown Alog P98
0
Molecular Surface Area
248.42
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
9.53628
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9132
Admet Ext Ppb Applicability#Mdpvalue
0.974643
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.8165
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003552
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.550433