Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 10Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10946
- Core Entity Id
- 15330
- Source Entity Count
- 1
- Preferred Name
- Antak
- Name En
- Pubchem Id
- 8174
- Smiles Canonical
- CCCCCCCCCCO
- Molecular Formula
- C10H22O
- Molecular Weight
- 158.2850
- Inchikey
- MWKFXSUHUHTGQN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
- Isomeric Smiles
- CCCCCCCCCCO
- Cas Id
- 85566-12-7
- Ob Score
- 16.8519
- Mol Logp
- 3.1194
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5380
- Polar Surface Area
- 20.2300
- Molecular Volume
- 159.8300
- Alogp
- 3.7070
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Antak
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Antak
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Antak
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Antak
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-DECANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-DECANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
112-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
112-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
Capric alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Capric alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Decan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Decanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Decyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Decyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Decanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Decyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-decanol
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
Name
Octacosanol-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
灰苞蒿;木槿皮;白果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUI BAO HAO;BAI GUO;MU JIN PI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Roxburgh Wormwood ;Shrubalthea Bark ;Ginkgo Nut
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-DECANOL112-30-1Capric alcoholDecan-1-olDecanolDecyl alcoholNonylcarbinoln-Decanoln-Decyl alcohol鱼腥草Houttuynia cordata2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinalOctacosanol-1灰苞蒿;木槿皮;白果HUI BAO HAO;BAI GUO;MU JIN PIRoxburgh Wormwood ;Shrubalthea Bark ;Ginkgo Nut
Cross References
Trusted external identifiers retained for this final record.
Cas
112-30-185566-12-7
Herb
HBIN002469HBIN016265HBIN022906HBIN036480HBIN036483
Npass
NPC24506
Tcmid
29713336593451037178
Tcmsp
MOL003508
Sym Map
SMIT05567
Tcm Id
9221
Pub Chem
8174
Tcmbank
TCMBANKIN061182TCMBANKIN055430TCMBANKIN056810
Etcm Ingredient
1-decanol
Itcmdb Generated
ITX-INGREDIENT-7D3869503948ITX-INGREDIENT-F8492DEC1C8EITX-INGREDIENT-108367241E2A
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.30929
Jx
2.66664
Jy
2.69882
Bic
0.39413
Cic
2.15013
Phi
9.92378
Sic
0.37847
Log D
3.707
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
3.707
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C10H22O/c1-2-3-4-5-6-7-8-9-10-11/h11H,2-10H2,1H3
Mol Wt
158.285
Pmi X
4.56283
Cas Id
85566-12-7112-30-1
Energy
-0.27
Sc 3 C
0
Sc 3 P
8
Smiles
CCCCCCCCCCO
Zagreb
38
37 Flag
37
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
7.81117
Chi V 1
5.02333
Chi V 2
3.19848
C Count
10
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
3.119400000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
49.74
Chi 3 Ch
0
Dipole X
1.22439
Dipole Y
0.25015
Dipole Z
-0.00028
Iac Mean
1.06479
In Ch Ikey
MWKFXSUHUHTGQN-UHFFFAOYSA-N
Is Chiral
0
Ob Score
16.8519437216.85194416.852
Suppress
0
Tcm Name
鱼腥草
Admet Bbb
0.663
Chi V 3 C
0
Chi V 3 P
2.01166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
0
Hbd Count
1
Iac Total
35.1382
Jurs Rasa
0.85761
Jurs Rncg
0.45791
Jurs Rncs
24.5317
Jurs Rpcg
1
Jurs Rpcs
36.2289
Jurs Rpsa
0.14238
Jurs Sasa
376.252
Jurs Tasa
322.679
Jurs Tpsa
53.5731
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
53.7762
Shadow Xz
44.5012
Shadow Yz
10.7158
Shadow Nu
4.61392
Tcm Name2
HUI BAO HAO;BAI GUO;MU JIN PI
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/1-decanol.mol2
Reference
2503519
Chi V 3 Ch
0
Dipole Mag
1.24968
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
8.507
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
10.96
Kappa 2 Am
9.96
Kappa 3 Am
9.96
Num Hdonors
1
Num Chains
1
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
0
Es Sum Dss C
0
Es Sum S Ch3
2.241
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.794
Jurs Dpsa 3
38.2691
Jurs Fnsa 1
0.90371
Jurs Fnsa 2
-0.78198
Jurs Fnsa 3
-0.09756
Jurs Fpsa 1
0.09628
Jurs Fpsa 2
0.00415
Jurs Fpsa 3
0.00415
Jurs Pnsa 1
340.023
Jurs Pnsa 2
-294.218
Jurs Pnsa 3
-36.7048
Jurs Ppsa 1
36.2289
Jurs Ppsa 3
1.56432
Jurs Wnsa 1
127.934
Jurs Wnsa 2
-110.7
Jurs Wnsa 3
-13.8103
Jurs Wpsa 1
13.6312
Jurs Wpsa 3
0.58858
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
10.751
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
3.707
Admet Ext Ppb
-0.278918
Drug Likeness
0.538
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
0
Es Count Dss C
0
Es Count S Ch3
1
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
22
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.83239
Shadow Xyfrac
0.77765
Shadow Xzfrac
0.83403
Shadow Yzfrac
0.71497
Strain Energy
0.49
Es Count Ss Ch2
9
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
158.167
Molecular Sasa
401.182
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6902
Shadow Ylength
4.40731
Shadow Zlength
3.40062
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCO
Molecular Savol
339.872
Molecule Weight
158.32
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.854929
Admet Solubility
-2.508
Canonical Smiles
CCCCCCCCCCO
Herb Alias Names
1-DECANOLDecan-1-olDecyl alcohol112-30-1Decanoln-Decyl alcoholn-DecanolCapric alcoholNonylcarbinol
Minimized Energy
-0.76
Molecular Weight
158.170
Molecular Volume
159.83
Molecular Weight
158.28 g/mol
Num Macro Chains
0
Molecular Formula
C10H22O
Molecular Formula
C10H22O
Molecular Formula
C10H22O
Num Rotatable Bonds
8
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
8
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.614
Admet Ext Hepatotoxic
-12.0418
Admet Unknown Alog P98
0
Molecular Surface Area
210.15
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
1
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
8.73857
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.8612
Admet Ext Ppb Applicability#Mdpvalue
0.999042
Molecular Fractional Polar Surface Area
0.096
Admet Ext Hepatotoxic Applicability#Md
5.4265
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.028552
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.538