Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 48345
- Core Entity Id
- 91356
- Source Entity Count
- 1
- Preferred Name
- myrtanal
- Name En
- Pubchem Id
- 11062566
- Smiles Canonical
- CC1(C)[C@@H]2CC[C@@H](C=O)[C@H]1C2
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2330
- Inchikey
- OOCLVMCVOWKECB-DJLDLDEBSA-N
- Inchi
- InChI=1S/C10H16O/c1-10(2)8-4-3-7(6-11)9(10)5-8/h6-9H,3-5H2,1-2H3/t7-,8+,9+/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 2.0770
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- Polar Surface Area
- 17.0700
- Molecular Volume
- 144.4000
- Alogp
- 2.0770
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
myrtanal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
myrtanal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
茵陈Artemisia scopariaVirgate wormwood herb4.利水渗湿药(27-27)dampness-resolving medicinal3.利水退黄药(5-5)water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN028174
Etcm Ingredient
myrtanal
Itcmdb Generated
ITX-INGREDIENT-4B6DC937C746ITX-INGREDIENT-847FEA95D77B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.13945
Jy
2.16204
Bic
0.8366
Cic
0.36363
Phi
1.38886
Sic
0.89488
Log D
2.077
Sc 0
11
Sc 1
12
Sc 2
19
Alog P
2.077
Chi 0
8.06047
Chi 1
5.15903
Chi 2
5.10616
Pmi X
32.0334
Energy
51.94
Sc 3 C
7
Sc 3 P
27
Smiles
C([H])(=O)[C@@]1([H])[C@]([H])(C2(C([H])([H])[H])C([H])([H])[H])C([H])([H])[C@@]2([H])C([H])([H])C1([H])[H]
Zagreb
62
37 Flag
37
Chi 3 C
1.33953
Chi 3 P
4.52564
Chi V 0
7.33896
Chi V 1
4.61271
Chi V 2
4.73777
C Count
10
Kappa 1
7.63888
Kappa 2
2.24376
Kappa 3
0.87791
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
44.638
Chi 3 Ch
0
Dipole X
0.05925
Dipole Y
-1.23277
Dipole Z
-0.53828
Iac Mean
1.15417
Is Chiral
0
Tcm Name
茵陈
Admet Bbb
0.214
Chi V 3 C
1.30895
Chi V 3 P
4.08638
Es Sum D O
10.682
Es Sum T N
0
E Adj Equ
119.888
E Adj Mag
199.421
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.83848
Jurs Rncg
0.4655
Jurs Rncs
23.043
Jurs Rpcg
0.87266
Jurs Rpcs
22.1309
Jurs Rpsa
0.16151
Jurs Sasa
306.485
Jurs Tasa
256.984
Jurs Tpsa
49.5015
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
37.0074
Shadow Xz
37.1984
Shadow Yz
26.9544
Shadow Nu
1.51705
Tcm Name2
Artemisia scoparia
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/3.利水退黄药(5-5)/茵陈/Artemisia scoparia/structure/myrtanal.mol2
Chi V 3 Ch
0
Dipole Mag
1.34645
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
7.32614
Kappa 2 Am
2.08533
Kappa 3 Am
0.79978
Num Chains
3
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
0
Es Sum Dds N
0
Es Sum Ds Ch
1.182
Es Sum Dss C
0
Es Sum S Ch3
4.641
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-234.511
Jurs Dpsa 3
29.4874
Jurs Fnsa 1
0.88258
Jurs Fnsa 2
-0.57456
Jurs Fnsa 3
-0.08543
Jurs Fpsa 1
0.11741
Jurs Fpsa 2
0.01653
Jurs Fpsa 3
0.01078
Jurs Pnsa 1
270.498
Jurs Pnsa 2
-176.094
Jurs Pnsa 3
-26.1806
Jurs Ppsa 1
35.9874
Jurs Ppsa 3
3.30679
Jurs Wnsa 1
82.9037
Jurs Wnsa 2
-53.9701
Jurs Wnsa 3
-8.02397
Jurs Wpsa 1
11.0296
Jurs Wpsa 3
1.01348
Num Pi Bonds
0
Tcm Name En
Virgate wormwood herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
3.利水退黄药(5-5)
Admet Psa 2 D
17.3
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
3.755
Es Sum Ss Nh2
0
Es Sum Sss Ch
2.011
Es Sum Sss Nh
0
Es Sum Ssss C
0.476
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.077
Admet Ext Ppb
-2.475
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
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
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
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.3946
Shadow Xyfrac
0.6302
Shadow Xzfrac
0.58946
Shadow Yzfrac
0.64797
Strain Energy
6.65
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
315.47
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.43848
Shadow Ylength
6.2216
Shadow Zlength
6.686
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and anti-icteric medicinal
Admet Bbb Level
1
Molecular Savol
271.185
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.50513
Admet Solubility
-2.951
Minimized Energy
45.29
Molecular Weight
152.120
Molecular Volume
144.4
Molecular Weight
152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.386
Admet Ext Hepatotoxic
-7.5988
Admet Unknown Alog P98
0
Molecular Surface Area
171.69
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.137
Admet Ext Ppb Applicability#Md
7.26843
Fda Maximum Daily Dose (Fdamdd)
0.326
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.94062
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.099
Admet Ext Hepatotoxic Applicability#Md
5.70566
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.127365
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.527