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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16613
- Core Entity Id
- 21635
- Source Entity Count
- 1
- Preferred Name
- Delta-terpineol
- Name En
- Pubchem Id
- 81722
- Smiles Canonical
- C=C1CCC(C(C)(C)O)CC1
- Molecular Formula
- C10H18O
- Molecular Weight
- 154.2530
- Inchikey
- SQIFACVGCPWBQZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3
- Isomeric Smiles
- CC(C)(C1CCC(=C)CC1)O
- Cas Id
- 7299-42-5
- Ob Score
- 55.1099
- Mol Logp
- 2.5037
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5750
- Polar Surface Area
- 20.2300
- Molecular Volume
- 147.1400
- Alogp
- 2.4690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Delta-Terpineol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Delta-terpineol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Delta-terpineol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
delta-Terpineol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
delta-Terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白豆蔻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI DOU KOU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Round Cardamom
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
.delta.-Terpineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
.delta.-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methylidenecyclohexyl)propan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(4-methylidenecyclohexyl)propan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
7299-42-5
Role
alias
Source
HERB_v2
Preferred
No
Name
7299-42-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Terpineol
Role
alias
Source
itcmdb_public
Preferred
No
Name
D-Terpineol
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90223266
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90223266
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-739-6
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 230-739-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
a,a-Dimethyl-4-methylenecyclohexanemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
a,a-Dimethyl-4-methylenecyclohexanemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-1(7)-en-8-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Menth-1(7)-en-8-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
d- terpineol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
d-Terpineol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白豆蔻BAI DOU KOURound Cardamom.delta.-Terpineol2-(4-methylidenecyclohexyl)propan-2-ol7299-42-5D-TerpineolDTXSID90223266EINECS 230-739-6a,a-Dimethyl-4-methylenecyclohexanemethanolalpha,alpha-Dimethyl-4-methylenecyclohexanemethanolp-Menth-1(7)-en-8-old- terpineol
Cross References
Trusted external identifiers retained for this final record.
Cas
7299-42-5
Herb
HBIN023213HBIN024525
Npass
NPC165525
Tcmid
20981252053953841412
Tcmsp
MOL000233
Sym Map
SMIT02877SMIT18801
Tcm Id
5058
Pub Chem
81722
Tcmbank
TCMBANKIN023945TCMBANKIN059107
Etcm Ingredient
delta-Terpineol
Itcmdb Generated
ITX-INGREDIENT-B28FC94E9E95ITX-INGREDIENT-C13CCF327B7F
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.66353
Jx
2.42889
Jy
2.46234
Bic
0.74297
Cic
0.79589
Phi
2.3811
Sic
0.76993
Log D
2.469
Sc 0
11
Sc 1
11
Sc 2
16
Alog P
2.469
Chi 0
8.48312
Chi 1
4.99901
Chi 2
5.32282
In Ch I
InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h9,11H,1,4-7H2,2-3H3
Mol Wt
154.253
Pmi X
26.599
Cas Id
7299-42-5
Energy
2.07
Sc 3 C
6
Sc 3 P
16
Smiles
C([H])([H])=C(C([H])([H])C([H])([H])C([H])(C(O[H])(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C1([H])[H]
Zagreb
54
Chi 3 C
1.79903
Chi 3 P
3.2406
Chi V 0
7.56009
Chi V 1
4.38943
Chi V 2
4.17793
Kappa 1
9.0909
Kappa 2
3.16406
Kappa 3
2.5
Mol Log P
2.503700000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
47.387
Chi 3 Ch
0
Dipole X
-0.83052
Dipole Y
0.01471
Dipole Z
0.41051
Iac Mean
1.12425
In Ch Ikey
SQIFACVGCPWBQZ-UHFFFAOYSA-N
Is Chiral
0
Ob Score
55.1099478455.11
Suppress
1
Tcm Name
白豆蔻
Admet Bbb
0.28
Chi V 3 C
1.09159
Chi V 3 P
2.69177
Es Sum D O
0
Es Sum T N
0
E Adj Equ
100.842
E Adj Mag
160
Hba Count
0
Hbd Count
0
Iac Total
32.6035
Jurs Rasa
0.89024
Jurs Rncg
0.48549
Jurs Rncs
16.9583
Jurs Rpcg
1
Jurs Rpcs
0
Jurs Rpsa
0.10975
Jurs Sasa
318.24
Jurs Tasa
283.31
Jurs Tpsa
34.9296
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
44.5078
Shadow Xz
33.1493
Shadow Yz
22.8367
Shadow Nu
1.86125
Tcm Name2
BAI DOU KOU
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8249.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.92655
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
9.699
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.79345
Kappa 2 Am
2.97859
Kappa 3 Am
2.33321
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
3.949
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.352
Es Sum S Ch3
3.816
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-318.24
Jurs Dpsa 3
27.8746
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.80338
Jurs Fnsa 3
-0.08759
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
318.24
Jurs Pnsa 2
-255.665
Jurs Pnsa 3
-27.8746
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
101.277
Jurs Wnsa 2
-81.3627
Jurs Wnsa 3
-8.87082
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Round Cardamom
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
4.438
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.479
Es Sum Sss Nh
0
Es Sum Ssss C
-0.486
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
2.469
Admet Ext Ppb
-2.17145
Drug Likeness
0.575
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
0
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
18
Num Ring Bonds
6
Organic Count
11
Rad Of Gyration
1.52115
Shadow Xyfrac
0.75312
Shadow Xzfrac
0.64701
Shadow Yzfrac
0.71923
Strain Energy
2.04
Es Count Ss Ch2
4
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
340.787
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.76524
Shadow Ylength
6.05179
Shadow Zlength
5.2466
Admet Bbb Level
1
Isomeric Smiles
CC(C)(C1CCC(=C)CC1)O
Molecular Savol
290.86
Molecule Weight
154.28
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.42756
Admet Solubility
-2.431
Canonical Smiles
CC(C)(C1CCC(=C)CC1)O
Herb Alias Names
alpha,alpha-Dimethyl-4-methylenecyclohexanemethanol7299-42-52-(4-methylidenecyclohexyl)propan-2-ol.delta.-TerpineolD-Terpineolp-Menth-1(7)-en-8-olEINECS 230-739-6DTXSID90223266a,a-Dimethyl-4-methylenecyclohexanemethanol
Minimized Energy
0.03
Molecular Weight
154.140
Molecular Volume
147.14
Molecular Weight
154.249
Num Macro Chains
0
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Molecular Formula
C10H18O
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
2877.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.251
Admet Ext Hepatotoxic
-4.48927
Admet Unknown Alog P98
0
Molecular Surface Area
194.39
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
0.153
Admet Ext Ppb Applicability#Md
8.16147
Fda Maximum Daily Dose (Fdamdd)
0.080
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.9935
Admet Ext Ppb Applicability#Mdpvalue
0.999964
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
8.91188
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022403
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.501751
Quantitative Estimate Of Drug Likeness（Qed）
0.575