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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21659
- Core Entity Id
- 27259
- Source Entity Count
- 1
- Preferred Name
- Hotrienol
- Name En
- Pubchem Id
- 5366264
- Smiles Canonical
- C=C[C@@](C)(O)C/C=C/C(=C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- ZJIQIJIQBTVTDY-VOTSOKGWSA-N
- Inchi
- InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
- Isomeric Smiles
- CC(=C)/C=C/CC(C)(C=C)O
- Cas Id
- Ob Score
- 31.0334
- Mol Logp
- 2.4458
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4840
- Polar Surface Area
- 20.2300
- Molecular Volume
- 148.5100
- Alogp
- 2.3440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,7-Dimethyl-1,5,7-octatrien-3-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,7-Dimethyl-1,5,7-octatrien-3-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,7-dimethyl-1,5,7-octatrien-3-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,7-dimethyl-1,5,7-octatrien-3-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hotrienol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hotrienol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hotrienol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hotrienol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
茶叶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHA YE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(5E)-3,7-dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,7-Dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-3,7-Dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,7-Octatrien-3-ol, 3,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,5,7-Octatrien-3-ol, 3,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
178N3EI4PV
Role
alias
Source
itcmdb_public
Preferred
No
Name
178N3EI4PV
Role
alias
Source
HERB_v2
Preferred
No
Name
20053-88-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
20053-88-7
Role
alias
Source
HERB_v2
Preferred
No
Name
29957-43-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
29957-43-5
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyl-1,5,7-octatrien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethyl-1,5,7-octatrien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-Dimethyloct-1,5,7-trien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,7-Dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,7-Dimethylocta-1,5,7-trien-3-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
3,7-dimethyl-1,5,7-octatrien-3-ol
Role
alias
Source
TCMBank
Preferred
No
Name
53834-70-1
Role
alias
Source
HERB_v2
Preferred
No
Name
53834-70-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
HOTRIENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
HOTRIENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,7-Dimethyl-1,5,7-octatrien-3-ol花椒茶叶CHA YEZanthoxylum schinifoliumCommon TeaPricklyash peel(5E)-3,7-dimethylocta-1,5,7-trien-3-ol(E)-3,7-Dimethylocta-1,5,7-trien-3-ol1,5,7-Octatrien-3-ol, 3,7-dimethyl-178N3EI4PV20053-88-729957-43-53,7-Dimethyloct-1,5,7-trien-3-ol3,7-Dimethylocta-1,5,7-trien-3-ol53834-70-117.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN007789HBIN029570
Npass
NPC202447NPC80137
Tcmid
268416383
Pub Chem
5366264
Tcmbank
TCMBANKIN050554TCMBANKIN055780TCMBANKIN058682
Etcm Ingredient
3,7-Dimethyl-1,5,7-octatrien-3-olHotrienol
Itcmdb Generated
ITX-INGREDIENT-0901942E46ACITX-INGREDIENT-799BC35A77CBITX-INGREDIENT-D4E8ED10B748ITX-INGREDIENT-FE19DB26C2BA
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02716
Jx
3.82449
Jy
3.88647
Bic
0.81805
Cic
0.43226
Phi
3.83186
Sic
0.87504
Log D
2.344
Sc 0
11
Sc 1
10
Sc 2
13
Alog P
2.344
Chi 0
8.90577
Chi 1
4.97716
Chi 2
4.80384
In Ch I
InChI=1S/C10H16O/c1-5-10(4,11)8-6-7-9(2)3/h5-7,11H,1-2,8H2,3-4H3/b7-6+
Mol Wt
152.237
Pmi X
29.158230.7138
Energy
-0.141.46
Sc 3 C
5
Sc 3 P
10
Smiles
C([H])([H])([H])C(\C([H])=C([H])\C([H])([H])[C@](O[H])(C([H])=C([H])[H])C([H])([H])[H])=C([H])[H]C([H])([H])=C([H])[C@](C([H])([H])[H])(O[H])C([H])([H])\C([H])=C([H])\C(C([H])([H])[H])=C([H])[H]CC(=C)C=CCC(C)(C=C)O
Zagreb
46
37 Flag
37
Chi 3 C
1.61535
Chi 3 P
2.59213
Chi V 0
7.30058
Chi V 1
3.65789
Chi V 2
3.01414
C Count
10
Kappa 1
11
Kappa 2
4.79289
Kappa 3
6.4
Mol Log P
2.445800000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
50.249
Chi 3 Ch
0
Dipole X
-0.634130.64256
Dipole Y
-0.436950.43982
Dipole Z
-0.10850.1054
Iac Mean
1.15417
In Ch Ikey
ZJIQIJIQBTVTDY-VOTSOKGWSA-N
Is Chiral
0
Ob Score
31.033446
Tcm Name
花椒茶叶
Admet Bbb
0.241
Chi V 3 C
0.78674
Chi V 3 P
1.37323
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.6746
E Adj Mag
122.211
Hba Count
0
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.873970.87518
Jurs Rncg
0.41897
Jurs Rncs
17.866718.2259
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.124810.12602
Jurs Sasa
341.654345.168
Jurs Tasa
299.009301.666
Jurs Tpsa
42.644243.5013
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
45.634145.6592
Shadow Xz
37.689637.7711
Shadow Yz
24.359124.3627
Shadow Nu
1.818861.82794
Tcm Name2
CHA YEZanthoxylum schinifolium
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/Hotrienol.mol2/TCM_database/2003_3d_all/2528.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.777690.78577
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
9.437
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.18
Kappa 2 Am
4.14051
Kappa 3 Am
5.61573
Num Hdonors
1
Num Chains
4
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
7.23
Es Sum Dds N
0
Es Sum Ds Ch
5.317
Es Sum Dss C
0.99
Es Sum S Ch3
3.64
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-341.654-345.168
Jurs Dpsa 3
34.663935.3052
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.92063
Jurs Fnsa 3
-0.10146-0.10229
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
341.654345.168
Jurs Pnsa 2
-314.536-317.771
Jurs Pnsa 3
-34.6639-35.3053
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
116.727119.141
Jurs Wnsa 2
-107.462-109.684
Jurs Wnsa 3
-11.8431-12.1862
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Common TeaPricklyash peel
Level1 Name
17.温里药(11-13)
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
0.586
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-0.786
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.344
Admet Ext Ppb
-1.60249
Drug Likeness
0.484
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
3
Es Count Dss C
1
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
1
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
1.734841.98044
Shadow Xyfrac
0.653510.65751
Shadow Xzfrac
0.613530.61446
Shadow Yzfrac
0.63740.63838
Strain Energy
0.540.57
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
350.698
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.573810.5968
Shadow Ylength
6.56376.59323
Shadow Zlength
5.797095.8134
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=C)/C=C/CC(C)(C=C)O
Molecular Savol
304.499
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.04628
Admet Solubility
-1.856
Canonical Smiles
CC(=C)C=CCC(C)(C=C)O
Herb Alias Names
HOTRIENOL20053-88-729957-43-5(5E)-3,7-dimethylocta-1,5,7-trien-3-ol1,5,7-Octatrien-3-ol, 3,7-dimethyl-3,7-Dimethylocta-1,5,7-trien-3-ol53834-70-1(E)-3,7-Dimethylocta-1,5,7-trien-3-ol178N3EI4PV
Minimized Energy
-0.710.92
Molecular Weight
152.120
Molecular Volume
148.51152.63
Molecular Weight
152.23 g/mol152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
4
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
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.639
Admet Ext Hepatotoxic
-6.60679
Admet Unknown Alog P98
0
Molecular Surface Area
206.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
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
0.148
Admet Ext Ppb Applicability#Md
11.9056
Fda Maximum Daily Dose (Fdamdd)
0.5320.609
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.0617
Admet Ext Ppb Applicability#Mdpvalue
0.116201
Molecular Fractional Polar Surface Area
0.097
Admet Ext Hepatotoxic Applicability#Md
9.42051
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.106809
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.262493
Quantitative Estimate Of Drug Likeness（Qed）
0.484