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Herb: 3Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36147
- Core Entity Id
- 43366
- Source Entity Count
- 1
- Preferred Name
- Undecan-2-ol
- Name En
- Pubchem Id
- 15448
- Smiles Canonical
- CCCCCCCCC[C@@H](C)O
- Molecular Formula
- C11H24O
- Molecular Weight
- 172.3120
- Inchikey
- XMUJIPOFTAHSOK-UHFFFAOYSA-N
- Inchi
- InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCC(C)O
- Cas Id
- Ob Score
- Mol Logp
- 3.5079
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.5550
- Polar Surface Area
- 20.2300
- Molecular Volume
- 176.9800
- Alogp
- 4.0850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Undecan-2-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Undecan-2-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Undecan-2-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Undecan-2-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Undecan-2-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
113666-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
113666-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
1653-30-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
1653-30-1
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hendecanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hendecanol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxyundecane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyundecane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-UNDECANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-UNDECANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3246
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3246
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl nonyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl nonyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Undecylic alcohol, sec-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Undecylic alcohol, sec-
Role
alias
Source
HERB_v2
Preferred
No
Name
sec-Undecyl Alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
sec-Undecyl Alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
臭草CHOU CAOCommon Rue113666-64-11653-30-12-Hendecanol2-Hydroxyundecane2-UNDECANOLFEMA No. 3246Methyl nonyl carbinolUndecylic alcohol, sec-sec-Undecyl Alcohol
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047526HBIN006846
Npass
NPC88846
Tcmid
2220334309
Sym Map
SMIT18130
Pub Chem
15448
Tcmbank
TCMBANKIN054318TCMBANKIN060985
Etcm Ingredient
Undecan-2-ol
Itcmdb Generated
ITX-INGREDIENT-102C4E7DE6D0ITX-INGREDIENT-1FB11B67D3FB
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.12581
Jx
2.79107
Jy
2.82547
Bic
0.61449
Cic
1.45914
Phi
9.02107
Sic
0.59298
Log D
4.085
Sc 0
12
Sc 1
11
Sc 2
11
Type
Other ingredients
Alog P
4.085
Chi 0
9.2342
Chi 1
5.77005
Chi 2
4.30384
In Ch I
InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
Mol Wt
172.312
Pmi X
10.6597
Energy
-0.48
Sc 3 C
1
Sc 3 P
9
Smiles
C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])C([H])([H])[H]
Zagreb
44
Chi 3 C
0.40824
Chi 3 P
2.38502
Chi V 0
8.68141
Chi V 1
5.4509
Chi V 2
3.75901
Kappa 1
12
Kappa 2
9.0909
Kappa 3
11.1111
Mol Log P
3.507900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
54.158
Chi 3 Ch
0
Dipole X
1.60915
Dipole Y
-0.15358
Dipole Z
0.13807
Iac Mean
1.05623
In Ch Ikey
XMUJIPOFTAHSOK-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
臭草
Admet Bbb
0.779
Chi V 3 C
0.18257
Chi V 3 P
2.22545
Es Sum D O
0
Es Sum T N
0
E Adj Equ
82.7686
E Adj Mag
98.1075
Hba Count
0
Hbd Count
1
Iac Total
38.0245
Jurs Rasa
0.88764
Jurs Rncg
0.43773
Jurs Rncs
19.5112
Jurs Rpcg
1
Jurs Rpcs
14.4916
Jurs Rpsa
0.11235
Jurs Sasa
396.718
Jurs Tasa
352.145
Jurs Tpsa
44.5728
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
57.5252
Shadow Xz
49.3983
Shadow Yz
14.8907
Shadow Nu
4.05869
Tcm Name2
CHOU CAO
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8730.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.62235
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
8.993
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.96
Kappa 2 Am
9.05124
Kappa 3 Am
11.0716
Num Hdonors
1
Num Chains
2
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
4.115
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-367.735
Jurs Dpsa 3
35.6244
Jurs Fnsa 1
0.96347
Jurs Fnsa 2
-0.8656
Jurs Fnsa 3
-0.08793
Jurs Fpsa 1
0.03652
Jurs Fpsa 2
0.00187
Jurs Fpsa 3
0.00187
Jurs Pnsa 1
382.226
Jurs Pnsa 2
-343.397
Jurs Pnsa 3
-34.8809
Jurs Ppsa 1
14.4916
Jurs Ppsa 3
0.74352
Jurs Wnsa 1
151.636
Jurs Wnsa 2
-136.232
Jurs Wnsa 3
-13.8379
Jurs Wpsa 1
5.74906
Jurs Wpsa 3
0.29496
Num Pi Bonds
0
Tcm Name En
Common Rue
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
10.321
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.097
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
4.085
Admet Ext Ppb
-0.131646
Drug Likeness
0.555
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
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
24
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
4.05202
Shadow Xyfrac
0.67685
Shadow Xzfrac
0.79
Shadow Yzfrac
0.71111
Strain Energy
0.5
Es Count Ss Ch2
8
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
172.183
Molecular Sasa
416.27
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9307
Shadow Ylength
5.33493
Shadow Zlength
3.92508
Admet Bbb Level
0
Isomeric Smiles
CCCCCCCCCC(C)O
Molecular Savol
351.921
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.553504
Admet Solubility
-2.922
Canonical Smiles
CCCCCCCCCC(C)O
Herb Alias Names
2-UNDECANOL1653-30-12-HendecanolMethyl nonyl carbinol2-Hydroxyundecanesec-Undecyl Alcohol113666-64-1FEMA No. 3246Undecylic alcohol, sec-
Minimized Energy
-0.98
Molecular Weight
172.180
Molecular Volume
176.98
Molecular Weight
172.308
Num Macro Chains
0
Molecular Formula
C11H24O
Molecular Formula
C11H24O
Molecular Formula
C11H24O
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
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
-3.987
Admet Ext Hepatotoxic
-8.43144
Admet Unknown Alog P98
0
Molecular Surface Area
228.71
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
0.125
Admet Ext Ppb Applicability#Md
8.97643
Fda Maximum Daily Dose (Fdamdd)
0.040
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.9045
Admet Ext Ppb Applicability#Mdpvalue
0.997064
Molecular Fractional Polar Surface Area
0.088
Admet Ext Hepatotoxic Applicability#Md
5.98815
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.003618
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999984
Quantitative Estimate Of Drug Likeness（Qed）
0.555