Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 143
- Core Entity Id
- 1410
- Source Entity Count
- 1
- Preferred Name
- 22410-74-8
- Name En
- Pubchem Id
- 5365825
- Smiles Canonical
- CC(=CCCC=C(C)CO)C
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- JSMKSZJPQZMEHN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-9(2)6-4-5-7-10(3)8-11/h6-7,11H,4-5,8H2,1-3H3
- Isomeric Smiles
- CC(=CCCC=C(C)CO)C
- Cas Id
- 22410-74-8
- Ob Score
- 39.9060
- Mol Logp
- 2.6714
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4870
- Polar Surface Area
- 20.2300
- Molecular Volume
- 154.6900
- Alogp
- 2.9340
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
22410-74-8
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
22410-74-8
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
22410-74-8
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
22410-74-8
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2,7-Dimethyl-2,6-octadien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2E)-2,7-dimethylocta-2,6-dien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-dimethyl-, (2E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-dimethyl-, (2E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-imethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6-Octadien-1-ol, 2,7-imethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-Dimethyl-2,6-octadien-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,7-Dimethyl-2,6-octadien-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dimethylocta-2,6-dien-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
32663-38-0
Role
alias
Source
HERB_v2
Preferred
No
Name
32663-38-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70275869
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70275869
Role
alias
Source
HERB_v2
Preferred
No
Name
2,7-dimethyl-2,6-octadien-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
鱼腥草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Houttuynia cordata
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
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2,7-Dimethyl-2,6-octadien-1-ol(2E)-2,7-dimethylocta-2,6-dien-1-ol2,6-Octadien-1-ol, 2,7-dimethyl-2,6-Octadien-1-ol, 2,7-dimethyl-, (2E)-2,6-Octadien-1-ol, 2,7-imethyl-2,7-Dimethyl-2,6-octadien-1-ol2,7-dimethylocta-2,6-dien-1-ol32663-38-0DTXSID70275869鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
22410-74-8
Herb
HBIN003647
Npass
NPC289827
Tcmsp
MOL005820
Sym Map
SMIT07524
Pub Chem
536582590771
Tcmbank
TCMBANKIN024868TCMBANKIN014646
Etcm Ingredient
2,7-dimethyl-2,6-octadien-1-ol
Itcmdb Generated
ITX-INGREDIENT-1339E8D8DC08ITX-INGREDIENT-92E438113177
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
3.45655
Jy
3.50003
Bic
0.74297
Cic
0.79589
Phi
5.85549
Sic
0.76993
Log D
2.934
Sc 0
11
Sc 1
10
Sc 2
11
Type
Other ingredients
Alog P
2.934
Chi 0
8.69023
Chi 1
5.1639
Chi 2
4.19172
In Ch I
InChI=1S/C10H18O/c1-9(2)6-4-5-7-10(3)8-11/h6-7,11H,4-5,8H2,1-3H3
Mol Wt
154.253
Pmi X
14.0708
Cas Id
22410-74-8
Energy
-0.41
Sc 3 C
2
Sc 3 P
9
Smiles
CC(=CCCC=C(C)CO)C
Zagreb
42
37 Flag
37
Chi 3 C
0.69692
Chi 3 P
2.42532
Chi V 0
7.72323
Chi V 1
4.06362
Chi V 2
3.06741
C Count
10
Kappa 1
11
Kappa 2
6.69421
Kappa 3
7.90123
Mol Log P
2.671400000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
51.182
Chi 3 Ch
0
Dipole X
-0.92314
Dipole Y
-0.9691
Dipole Z
2e-05
Iac Mean
1.12425
In Ch Ikey
JSMKSZJPQZMEHN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.90639.9061655639.906166
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
0.423
Chi V 3 C
0.49279
Chi V 3 P
1.46145
Es Sum D O
0
Es Sum T N
0
E Adj Equ
76.0167
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
32.6035
Jurs Rasa
0.86848
Jurs Rncg
0.44261
Jurs Rncs
20.8668
Jurs Rpcg
1
Jurs Rpcs
38.4027
Jurs Rpsa
0.13151
Jurs Sasa
358.472
Jurs Tasa
311.327
Jurs Tpsa
47.1443
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
52.4159
Shadow Xz
36.3137
Shadow Yz
16.9129
Shadow Nu
3.80406
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/2,7-dimethyl-2,6-octadien-1-ol.mol2
Chi V 3 Ch
0
Dipole Mag
1.33839
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
8.659
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.44
Kappa 2 Am
6.16958
Kappa 3 Am
7.33555
Num Hdonors
1
Num Chains
3
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
0
Es Sum Dds N
0
Es Sum Ds Ch
4.292
Es Sum Dss C
2.423
Es Sum S Ch3
6.146
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-281.666
Jurs Dpsa 3
34.4079
Jurs Fnsa 1
0.89287
Jurs Fnsa 2
-0.79072
Jurs Fnsa 3
-0.08914
Jurs Fpsa 1
0.10712
Jurs Fpsa 2
0.00684
Jurs Fpsa 3
0.00684
Jurs Pnsa 1
320.069
Jurs Pnsa 2
-283.449
Jurs Pnsa 3
-31.9536
Jurs Ppsa 1
38.4027
Jurs Ppsa 3
2.4544
Jurs Wnsa 1
114.736
Jurs Wnsa 2
-101.609
Jurs Wnsa 3
-11.4544
Jurs Wpsa 1
13.7663
Jurs Wpsa 3
0.87983
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
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
2.311
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.934
Admet Ext Ppb
-1.42515
Drug Likeness
0.487
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
2
Es Count Dss C
2
Es Count S Ch3
3
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
2.41958
Shadow Xyfrac
0.63365
Shadow Xzfrac
0.82564
Shadow Yzfrac
0.77777
Strain Energy
0.51
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
154.136
Molecular Sasa
373.189
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9349
Shadow Ylength
6.39509
Shadow Zlength
3.40028
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCCC=C(C)CO)C
Molecular Savol
320.344
Molecule Weight
154.28
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.82553
Admet Solubility
-2.307
Canonical Smiles
CC(=CCCC=C(C)CO)C
Herb Alias Names
2,6-Octadien-1-ol, 2,7-dimethyl-, (2E)-2,7-Dimethyl-2,6-octadien-1-ol2,6-Octadien-1-ol, 2,7-dimethyl-2,6-Octadien-1-ol, 2,7-imethyl-32663-38-0DTXSID70275869
Minimized Energy
-0.92
Molecular Weight
154.140
Molecular Volume
154.69
Molecular Weight
154.25
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
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
-2.472
Admet Ext Hepatotoxic
-5.79532
Admet Unknown Alog P98
0
Molecular Surface Area
210.51
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
0.139
Admet Ext Ppb Applicability#Md
10.1877
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8137
Admet Ext Ppb Applicability#Mdpvalue
0.853468
Molecular Fractional Polar Surface Area
0.096
Admet Ext Hepatotoxic Applicability#Md
8.55719
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.031096
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.678438
Quantitative Estimate Of Drug Likeness（Qed）
0.487