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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36365
- Core Entity Id
- 43615
- Source Entity Count
- 1
- Preferred Name
- Verbenol
- Name En
- Pubchem Id
- 61126
- Smiles Canonical
- CC1=C[C@H](O)[C@@H]2C[C@H]1C2(C)C
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- WONIGEXYPVIKFS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3
- Isomeric Smiles
- CC1=CC(C2CC1C2(C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.9695
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5260
- Polar Surface Area
- 20.2300
- Molecular Volume
- 143.0300
- Alogp
- 1.8380
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Verbenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Verbenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Verbenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Verbenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
verbenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
verbenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
迷迭香
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MI DIE XIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Rosemary
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S)-(+)-Cis-verbenol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S)-(+)-Cis-verbenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,5alpha)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2alpha-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S,5alpha)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2alpha-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1S-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1S-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(1alpha,2alpha,5alpha)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(1alpha,2alpha,5alpha)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-verbenol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-verbenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1820-09-3
Role
alias
Source
TCMBank
Preferred
No
Name
1820-09-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
19890-02-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
19890-02-9
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pinen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Pinen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Pinen-4-ol, trans-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Pinen-4-ol, trans-
Role
alias
Source
SymMap_v2
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol #
Role
alias
Source
TCMBank
Preferred
No
Name
4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol #
Role
alias
Source
SymMap_v2
Preferred
No
Name
473-67-6
Role
alias
Source
HERB_v2
Preferred
No
Name
473-67-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1Q59G7
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q59G7
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-23135
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-23135
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006272684
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006272684
Role
alias
Source
TCMBank
Preferred
No
Name
Berbenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Berbenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2R,5S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-
Role
alias
Source
TCMBank
Preferred
No
Name
Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK6B2818
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK6B2818
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 207-470-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 207-470-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 243-407-0
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 243-407-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 3594
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3594
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinen-4-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinen-4-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
R7N6NH1O0K
Role
alias
Source
SymMap_v2
Preferred
No
Name
R7N6NH1O0K
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-5E8197JSI1 component WONIGEXYPVIKFS-DJLDLDEBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-5E8197JSI1 component WONIGEXYPVIKFS-DJLDLDEBSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-R7N6NH1O0K
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-R7N6NH1O0K
Role
alias
Source
SymMap_v2
Preferred
No
Name
Verbenol, (S)-trans-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Verbenol, (S)-trans-
Role
alias
Source
TCMBank
Preferred
No
Name
WONIGEXYPVIKFS-DJLDLDEBSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
WONIGEXYPVIKFS-DJLDLDEBSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015865
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB015865
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1081109
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1081109
Role
alias
Source
SymMap_v2
Preferred
No
Name
bicyclo(3.1.1)hept-3-en-2-ol,4,6,6-trimethyl-,(1s,2r,5s)-
Role
alias
Source
TCMBank
Preferred
No
Name
d-Verbenol
Role
alias
Source
HERB_v2
Preferred
No
Name
d-Verbenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Verbenol
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Verbenol
Role
alias
Source
SymMap_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.
花椒迷迭香MI DIE XIANGZanthoxylum schinifoliumPricklyash peelRosemary(1S)-(+)-Cis-verbenol(1S,2R,5S)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol(1S,5alpha)-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2alpha-ol(1S-(1alpha,2alpha,5alpha))-4,6,6-Trimethylbicyclo(3.1.1)hept-3-en-2-ol(1alpha,2alpha,5alpha)-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol(E)-verbenol1820-09-319890-02-92-Pinen-4-ol2-Pinen-4-ol, trans-4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-ol #473-67-6AC1Q59G7AI3-23135AKOS006272684BerbenolBicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, (1S,2R,5S)-Bicyclo(3.1.1)hept-3-en-2-ol, 4,6,6-trimethyl-, trans-(-)-Bicyclo[3.1.1]hept-3-en-2-ol, 4,6,6-trimethyl-, (1.alpha.,2.alpha.,5.alpha.)-CTK6B2818EINECS 207-470-8EINECS 243-407-0FEMA No. 3594Pinen-4-olR7N6NH1O0KUNII-5E8197JSI1 component WONIGEXYPVIKFS-DJLDLDEBSA-NUNII-R7N6NH1O0KVerbenol, (S)-trans-WONIGEXYPVIKFS-DJLDLDEBSA-NZB015865ZINC1081109bicyclo(3.1.1)hept-3-en-2-ol,4,6,6-trimethyl-,(1s,2r,5s)-d-Verbenoltrans-Verbenol17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047827
Npass
NPC100502
Tcmid
22382
Sym Map
SMIT18161
Pub Chem
61126
Tcmbank
TCMBANKIN038372TCMBANKIN051571
Etcm Ingredient
verbenol
Itcmdb Generated
ITX-INGREDIENT-7697867AFCAAITX-INGREDIENT-F6714A057056
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.02716
Jx
2.32005
Jy
2.34752
Bic
0.81805
Cic
0.43226
Phi
1.26485
Sic
0.87504
Log D
1.838
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.838
Chi 0
8.22361
Chi 1
5.03171
Chi 2
5.46032
In Ch I
InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3
Mol Wt
152.237
Pmi X
48.807951.8749
Energy
39.6142.65
Sc 3 C
8
Sc 3 P
28
Smiles
C([H])([H])([H])C1=C([H])[C@]([H])(O[H])[C@]2([H])C([H])([H])[C@@]1([H])C2(C([H])([H])[H])C([H])([H])[H]CC1=CC(C2CC1C2(C)C)O
Zagreb
64
37 Flag
37
Chi 3 C
1.61779
Chi 3 P
4.53652
Chi V 0
7.46372
Chi V 1
4.39606
Chi V 2
4.61742
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.81632
Mol Log P
1.9695
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
46.16
Chi 3 Ch
0
Dipole X
-0.255510.1077
Dipole Y
-0.215580.35919
Dipole Z
-0.081210.38519
Iac Mean
1.15417
In Ch Ikey
WONIGEXYPVIKFS-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
花椒迷迭香
Admet Bbb
0.085
Chi V 3 C
1.38332
Chi V 3 P
3.73895
Es Sum D O
0
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
0
Hbd Count
1
Iac Total
31.1627
Jurs Rasa
0.851540.85263
Jurs Rncg
0.51074
Jurs Rncs
22.984323.3127
Jurs Rpcg
1
Jurs Rpcs
11.834812.0763
Jurs Rpsa
0.147360.14845
Jurs Sasa
305.367307.459
Jurs Tasa
260.365261.814
Jurs Tpsa
45.001445.6443
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
38.012338.0933
Shadow Xz
32.756432.9784
Shadow Yz
30.877731.2908
Shadow Nu
1.207311.21849
Tcm Name2
MI DIE XIANGZanthoxylum schinifolium
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum schinifolium/structure/verbenol.mol2/TCM_database/2003_3d_all/8830.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.448210.45436
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
9.645
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.35453
Kappa 2 Am
1.89181
Kappa 3 Am
0.74953
Num Hdonors
1
Num Chains
4
Num Rings3
0
Num Rings4
1
Num Rings5
0
Num Rings6
2
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
2.031
Es Sum Dss C
1.393
Es Sum S Ch3
6.682
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-281.697-283.306
Jurs Dpsa 3
30.126830.4917
Jurs Fnsa 1
0.960720.96124
Jurs Fnsa 2
-0.73109-0.73149
Jurs Fnsa 3
-0.09573-0.0962
Jurs Fpsa 1
0.038750.03927
Jurs Fpsa 2
0.002930.00297
Jurs Fpsa 3
0.002930.00297
Jurs Pnsa 1
293.532295.382
Jurs Pnsa 2
-223.371-224.779
Jurs Pnsa 3
-29.2305-29.5772
Jurs Ppsa 1
11.834812.0763
Jurs Ppsa 3
0.896260.91455
Jurs Wnsa 1
89.634890.8179
Jurs Wnsa 2
-68.21-69.1102
Jurs Wnsa 3
-8.92603-9.09376
Jurs Wpsa 1
3.613943.71296
Jurs Wpsa 3
0.273680.28118
Num Pi Bonds
0
Tcm Name En
Pricklyash peelRosemary
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
1.204
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.098
Es Sum Sss Nh
0
Es Sum Ssss C
0.359
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
1.838
Admet Ext Ppb
-2.92976
Drug Likeness
0.526
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
1
Es Count Dss C
1
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
16
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.319331.41302
Shadow Xyfrac
0.604260.60725
Shadow Xzfrac
0.606160.61549
Shadow Yzfrac
0.599260.60105
Strain Energy
3.814.67
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
152.12
Molecular Sasa
308.263
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.077218.08004
Shadow Ylength
7.747117.80471
Shadow Zlength
6.631176.69023
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=CC(C2CC1C2(C)C)O
Molecular Savol
264.187
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.27059
Admet Solubility
-2.212
Canonical Smiles
CC1=CC(C2CC1C2(C)C)O
Herb Alias Names
473-67-6Berbenol4,6,6-Trimethylbicyclo[3.1.1]hept-3-en-2-old-Verbenol2-Pinen-4-ol(E)-verbenolPinen-4-olFEMA No. 3594EINECS 207-470-8
Minimized Energy
35.837.98
Molecular Weight
152.120
Molecular Volume
143.03146.8
Molecular Weight
152.233
Num Macro Chains
0
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Molecular Formula
C10H16O
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
12
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.78
Admet Ext Hepatotoxic
-5.21429
Admet Unknown Alog P98
0
Molecular Surface Area
176.46
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
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.169
Admet Ext Ppb Applicability#Md
10.7028
Fda Maximum Daily Dose (Fdamdd)
0.096
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.62229
Admet Ext Ppb Applicability#Mdpvalue
0.640108
Molecular Fractional Polar Surface Area
0.114
Admet Ext Hepatotoxic Applicability#Md
9.90055
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.195704
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.110975
Quantitative Estimate Of Drug Likeness（Qed）
0.526