Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31211
- Core Entity Id
- 37877
- Source Entity Count
- 1
- Preferred Name
- Qinghaosu v
- Name En
- Pubchem Id
- 5320817
- Smiles Canonical
- C=C1C(=O)O[C@H]2[C@@H]3[C@@H](CC[C@@]2(C)O)[C@H](C)CC[C@@H]13
- Molecular Formula
- C15H22O3
- Molecular Weight
- 250.3380
- Inchikey
- YDQMBNMUQASHKN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3
- Isomeric Smiles
- CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O
- Cas Id
- 82003-84-7
- Ob Score
- 47.9866
- Mol Logp
- 2.2913
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5300
- Polar Surface Area
- 46.5300
- Molecular Volume
- 216.0800
- Alogp
- 2.5930
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Qinghaosu V
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Qinghaosu V
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Qinghaosu V
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Qinghaosu V
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Qinghaosu v
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Qinghaosu v
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
黄花蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA HAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sweet Wormwood
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
黄花蒿HUANG HUA HAOSweet Wormwood
Cross References
Trusted external identifiers retained for this final record.
Cas
82003-84-7
Herb
HBIN041444
Npass
NPC265890
Tcmid
31874
Tcmsp
MOL007429
Sym Map
SMIT08867
Pub Chem
5320817
Tcmbank
TCMBANKIN027130TCMBANKIN060597
Etcm Ingredient
Qinghaosu V
Itcmdb Generated
ITX-INGREDIENT-34F3CCEDF2D5ITX-INGREDIENT-5C15D1D94742
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57243
Jx
1.95353
Jy
2.01604
Bic
0.80109
Cic
0.59749
Phi
2.68648
Sic
0.85671
Log D
2.593
Sc 0
18
Sc 1
20
Sc 2
32
Type
Other ingredients
Alog P
2.593
Chi 0
13.077
Chi 1
8.41552
Chi 2
8.66554
In Ch I
InChI=1S/C15H22O3/c1-8-4-5-11-9(2)14(16)18-13-12(11)10(8)6-7-15(13,3)17/h8,10-13,17H,2,4-7H2,1,3H3
Mol Wt
250.338
Pmi X
146.853
Cas Id
82003-84-7
Energy
23.6
Sc 3 C
11
Sc 3 P
45
Smiles
C1([H])([H])C([H])([H])[C@]2([H])[C@]([H])([C@]([H])(C(=C([H])[H])C(=O)O3)C([H])([H])C([H])([H])[C@@]2([H])C([H])([H])[H])[C@@]3([H])[C@@]1(O[H])C([H])([H])[H]
Zagreb
104
Chi 3 C
2.21545
Chi 3 P
7.46404
Chi V 0
11.186
Chi V 1
7.03744
Chi V 2
6.64932
Kappa 1
13.005
Kappa 2
4.25
Kappa 3
1.89629
Mol Log P
2.291300000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
67.943
Chi 3 Ch
0
Dipole X
-2.26152
Dipole Y
1.47129
Dipole Z
0.22454
Iac Mean
1.28528
In Ch Ikey
YDQMBNMUQASHKN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.9866022247.987
Suppress
0
Tcm Name
黄花蒿
Admet Bbb
-0.097
Chi V 3 C
1.39514
Chi V 3 P
5.51303
Es Sum D O
11.885
Es Sum T N
0
E Adj Equ
253.724
E Adj Mag
384
Hba Count
2
Hbd Count
0
Iac Total
51.4114
Jurs Rasa
0.73278
Jurs Rncg
0.28008
Jurs Rncs
11.1036
Jurs Rpcg
0.57949
Jurs Rpcs
5.17867
Jurs Rpsa
0.26721
Jurs Sasa
404.748
Jurs Tasa
296.594
Jurs Tpsa
108.154
Num Atoms
18
Num Bonds
20
Num Rings
3
Shadow Xy
65.2345
Shadow Xz
38.5582
Shadow Yz
35.6882
Shadow Nu
1.98298
Tcm Name2
HUANG HUA HAO
V Adj Equ
174.706
V Adj Mag
212.877
Mol2 Path
/TCM_database/2003_3d_all/7186.mol2
Reference
2660
Chi V 3 Ch
0
Dipole Mag
2.70732
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
10.508
Es Sum Ss O
5.514
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.3682
Kappa 2 Am
3.90975
Kappa 3 Am
1.7137
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.923
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0.335
Es Sum S Ch3
4.099
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-372.867
Jurs Dpsa 3
48.9968
Jurs Fnsa 1
0.96061
Jurs Fnsa 2
-1.32877
Jurs Fnsa 3
-0.11367
Jurs Fpsa 1
0.03938
Jurs Fpsa 2
0.01961
Jurs Fpsa 3
0.00739
Jurs Pnsa 1
388.807
Jurs Pnsa 2
-537.814
Jurs Pnsa 3
-46.0052
Jurs Ppsa 1
15.9407
Jurs Ppsa 3
2.99168
Jurs Wnsa 1
157.369
Jurs Wnsa 2
-217.679
Jurs Wnsa 3
-18.6205
Jurs Wpsa 1
6.45197
Jurs Wpsa 3
1.21087
Num Pi Bonds
0
Tcm Name En
Sweet Wormwood
Admet Psa 2 D
47.046
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
3.946
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.404
Es Sum Sss Nh
0
Es Sum Ssss C
-0.869
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
1
Admet Alog P98
2.593
Admet Ext Ppb
-0.051778
Drug Likeness
0.53
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
1
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 Hacceptors
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
15
Organic Count
18
Rad Of Gyration
2.00367
Shadow Xyfrac
0.6303
Shadow Xzfrac
0.6487
Shadow Yzfrac
0.68377
Strain Energy
24.06
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
250.157
Molecular Sasa
414.987
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.8567
Shadow Ylength
9.53305
Shadow Zlength
5.4749
Admet Bbb Level
2
Isomeric Smiles
CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O
Molecular Savol
356.45
Molecule Weight
250.37
Num Atom Classes
18
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.95324
Admet Solubility
-3.718
Canonical Smiles
CC1CCC2C3C1CCC(C3OC(=O)C2=C)(C)O
Minimized Energy
-0.46
Molecular Weight
250.160
Molecular Volume
216.08
Molecular Weight
250.333
Num Macro Chains
0
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Molecular Formula
C15H22O3
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
18
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
85.0228
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-2.681
Admet Ext Hepatotoxic
-3.29224
Admet Unknown Alog P98
0
Molecular Surface Area
255.47
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
46.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.204
Admet Ext Ppb Applicability#Md
10.3424
Fda Maximum Daily Dose (Fdamdd)
0.096
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.85233
Admet Ext Ppb Applicability#Mdpvalue
0.799992
Molecular Fractional Polar Surface Area
0.182
Admet Ext Hepatotoxic Applicability#Md
9.92065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.447073
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.106472
Quantitative Estimate Of Drug Likeness（Qed）
0.530