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Herb: 5Ingredient: 1Target: 5Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11518
- Core Entity Id
- 15971
- Source Entity Count
- 1
- Preferred Name
- Artemisia alcohol
- Name En
- Pubchem Id
- 100197
- Smiles Canonical
- C=CC(C)(C)[C@@H](O)C=C(C)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- WPPVSYVQAKQNJK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3
- Isomeric Smiles
- CC(=CC(C(C)(C)C=C)O)C
- Cas Id
- 27644-04-8
- Ob Score
- 45.4506
- Mol Logp
- 2.5257
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6190
- Polar Surface Area
- 20.2300
- Molecular Volume
- 155.3700
- Alogp
- 2.6670
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Artemisia Alcohol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Artemisia alcohol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Artemisia alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Artemisia alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
artemisia alcohol
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
(.+/-.)-Artemisia alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(.+/-.)-Artemisia alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
(4R)-3,3,6-TRIMETHYLHEPTA-1,5-DIEN-4-OL
Role
alias
Source
TCMBank
Preferred
No
Name
(4R)-3,3,6-Trimethyl-1,5-heptadien-4-ol
Role
alias
Source
TCMBank
Preferred
No
Name
1,5-Heptadien-4-ol, 3,3,6-trimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,5-Heptadien-4-ol, 3,3,6-trimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5-Heptadien-4-ol, 3,3,6-trimethyl-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
27644-04-8
Role
alias
Source
HERB_v2
Preferred
No
Name
27644-04-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
29887-38-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
29887-38-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3,6-Trimethyl-1,5-heptadien-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,3,6-Trimethyl-1,5-heptadien-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3,6-Trimethylhepta-1,5-dien-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,3,6-Trimethylhepta-1,5-dien-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
77363-66-7
Role
alias
Source
TCMBank
Preferred
No
Name
CTK2G0253
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID50952343
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50952343
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 248-589-5
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 248-589-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL309975
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL309975
Role
alias
Source
itcmdb_public
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
Name
3,3,6-trimethyl-1,5-heptadien-4-ol; (s)-form
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
青蒿Artemisia annua(.+/-.)-Artemisia alcohol(4R)-3,3,6-TRIMETHYLHEPTA-1,5-DIEN-4-OL(4R)-3,3,6-Trimethyl-1,5-heptadien-4-ol1,5-Heptadien-4-ol, 3,3,6-trimethyl-1,5-Heptadien-4-ol, 3,3,6-trimethyl-, (R)-27644-04-829887-38-53,3,6-Trimethyl-1,5-heptadien-4-ol3,3,6-Trimethylhepta-1,5-dien-4-ol77363-66-7CTK2G0253DTXSID50952343EINECS 248-589-5SCHEMBL3099752.清热药(64-64)heat-clearing medicinal5.清虚热药(5-5)deficiency heatclearing medicinal3,3,6-trimethyl-1,5-heptadien-4-ol; (s)-form
Cross References
Trusted external identifiers retained for this final record.
Cas
27644-04-829887-38-5
Herb
HBIN016950HBIN007150
Npass
NPC6169
Tcmid
1793
Tcmsp
MOL005617MOL005740
Sym Map
SMIT00615SMIT07346
Tcm Id
2168266148363
Pub Chem
1001971089891512308602
Tcmbank
TCMBANKIN048919TCMBANKIN007997
Etcm Ingredient
Artemisia alcohol
Itcmdb Generated
ITX-INGREDIENT-D7B71C2A168B
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.73215
Jx
4.2993
Jy
4.37273
Bic
0.76211
Cic
0.72727
Phi
3.53318
Sic
0.78977
Log D
2.667
Sc 0
11
Sc 1
10
Sc 2
14
Type
Other ingredients
Alog P
2.667
Chi 0
9.06891
Chi 1
4.89788
Chi 2
4.87273
In Ch I
InChI=1S/C10H18O/c1-6-10(4,5)9(11)7-8(2)3/h6-7,9,11H,1H2,2-5H3
Mol Wt
154.253
Pmi X
40.7
Cas Id
27644-04-8
Energy
1.54
Sc 3 C
6
Sc 3 P
13
Smiles
[C@]([H])(C(C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])[H])(O[H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]
Zagreb
48
37 Flag
37
Chi 3 C
1.66284
Chi 3 P
3.07024
Chi V 0
7.88637
Chi V 1
3.8658
Chi V 2
3.71434
C Count
10
Kappa 1
11
Kappa 2
4.13265
Kappa 3
3.78698
Mol Log P
2.525700000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.837
Chi 3 Ch
0
Dipole X
-0.07762
Dipole Y
-0.15159
Dipole Z
-0.28033
Iac Mean
1.12425
In Ch Ikey
WPPVSYVQAKQNJK-UHFFFAOYSA-N
Is Chiral
0
Ob Score
45.4506396945.45063969;74.168586145.45064
Suppress
0
Tcm Name
青蒿
Admet Bbb
0.341
Chi V 3 C
1.27389
Chi V 3 P
1.77959
Es Sum D O
0
Es Sum T N
0
E Adj Equ
85.5451
E Adj Mag
134.606
Hba Count
0
Hbd Count
1
Iac Total
32.6035
Jurs Rasa
0.90793
Jurs Rncg
0.42948
Jurs Rncs
13.2531
Jurs Rpcg
0.87156
Jurs Rpcs
7.15718
Jurs Rpsa
0.09206
Jurs Sasa
335.181
Jurs Tasa
304.323
Jurs Tpsa
30.8581
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
46.1558
Shadow Xz
35.4161
Shadow Yz
25.8532
Shadow Nu
1.68816
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/artemisia alcohol.mol2
Chi V 3 Ch
0
Dipole Mag
0.328
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
9.599
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.44
Kappa 2 Am
3.7227
Kappa 3 Am
3.37658
Num Hdonors
1
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
3.671
Es Sum Dds N
0
Es Sum Ds Ch
3.623
Es Sum Dss C
1.131
Es Sum S Ch3
7.873
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.757
Jurs Dpsa 3
30.8279
Jurs Fnsa 1
0.9755
Jurs Fnsa 2
-0.88149
Jurs Fnsa 3
-0.09
Jurs Fpsa 1
0.02449
Jurs Fpsa 2
0.00227
Jurs Fpsa 3
0.00198
Jurs Pnsa 1
326.969
Jurs Pnsa 2
-295.455
Jurs Pnsa 3
-30.1639
Jurs Ppsa 1
8.21189
Jurs Ppsa 3
0.66402
Jurs Wnsa 1
109.594
Jurs Wnsa 2
-99.0311
Jurs Wnsa 3
-10.1104
Jurs Wpsa 1
2.75247
Jurs Wpsa 3
0.22256
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
20.815
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
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.427
Es Sum Sss Nh
0
Es Sum Ssss C
-0.225
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.667
Admet Ext Ppb
-1.14981
Drug Likeness
0.619
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
2
Es Count Dss C
1
Es Count S Ch3
4
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
1
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
1.90053
Shadow Xyfrac
0.69912
Shadow Xzfrac
0.64532
Shadow Yzfrac
0.66108
Strain Energy
1.01
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
348.434
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.62542
Shadow Ylength
6.85884
Shadow Zlength
5.70172
Level1 Name En
heat-clearing medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CC(C(C)(C)C=C)O)C
Molecular Savol
299.33
Molecule Weight
196.32
Num Atom Classes
9
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.67604
Admet Solubility
-2.28
Canonical Smiles
CC(=CC(C(C)(C)C=C)O)C
Herb Alias Names
3,3,6-Trimethylhepta-1,5-dien-4-ol3,3,6-Trimethyl-1,5-heptadien-4-ol27644-04-81,5-Heptadien-4-ol, 3,3,6-trimethyl-29887-38-5EINECS 248-589-5(.+/-.)-Artemisia alcoholSCHEMBL309975DTXSID50952343
Minimized Energy
0.53
Molecular Weight
154.140
Molecular Volume
155.37
Molecular Weight
154.249
Molecule Formula
C10H18O
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.638
Admet Ext Hepatotoxic
-5.41249
Admet Unknown Alog P98
0
Molecular Surface Area
218.27
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
10.5726
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5934
Admet Ext Ppb Applicability#Mdpvalue
0.702682
Molecular Fractional Polar Surface Area
0.092
Admet Ext Hepatotoxic Applicability#Md
9.64868
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.045717
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.179774
Quantitative Estimate Of Drug Likeness（Qed）
0.619