Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 11Ingredient: 1Target: 9Links: 20
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30024
- Core Entity Id
- 36557
- Source Entity Count
- 1
- Preferred Name
- Pinocarvone
- Name En
- Pubchem Id
- 121719
- Smiles Canonical
- C=C1C(=O)C[C@H]2C[C@@H]1C2(C)C
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- TZDMGBLPGZXHJI-JGVFFNPUSA-N
- Inchi
- InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3
- Isomeric Smiles
- CC1(C2CC1C(=C)C(=O)C2)C
- Cas Id
- 547-62-6
- Ob Score
- 39.9457
- Mol Logp
- 2.1777
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4840
- Polar Surface Area
- 17.0700
- Molecular Volume
- 140.2800
- Alogp
- 1.9250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pinocarvone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(-)-Pinocarvone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(?)-pinocarvone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pinocarvone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pinocarvone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pinocarvone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
土荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
青蒿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TU JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium; Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Artemisia annua
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Mexican Tea
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Pinocarvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Pinocarvone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S)-(-)-Pinocarvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S)-(-)-Pinocarvone
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo(3.1.1)heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo(3.1.1)heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
16812-40-1
Role
alias
Source
HERB_v2
Preferred
No
Name
16812-40-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
19890-00-7
Role
alias
Source
HERB_v2
Preferred
No
Name
19890-00-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(10)-Pinen-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2(10)-Pinen-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(10)-Pinen-3-one, (1S,5S)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2(10)-Pinen-3-one, (1S,5S)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Nopinenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Nopinenone
Role
alias
Source
HERB_v2
Preferred
No
Name
30460-92-5
Role
alias
Source
HERB_v2
Preferred
No
Name
30460-92-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-, (1S,5S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-, (1S,5S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Pinocarvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
L-Pinocarvone
Role
alias
Source
HERB_v2
Preferred
No
Name
Pinocarvone, trans-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pinocarvone, trans-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
WFD943577N
Role
alias
Source
HERB_v2
Preferred
No
Name
WFD943577N
Role
alias
Source
itcmdb_public
Preferred
No
Name
alpha-Pinocarvone
Role
alias
Source
HERB_v2
Preferred
No
Name
alpha-Pinocarvone
Role
alias
Source
itcmdb_public
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
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
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
5.清虚热药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
deficiency heatclearing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Pinocarvone(?)-pinocarvone土荆芥花椒青蒿TU JING JIEZanthoxylum schinifolium; Zanthoxylum bungeanumArtemisia annuaMexican TeaPricklyash peel(1S)-(-)-Pinocarvone(1S,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one(1S,5S)-6,6-Dimethyl-2-methylidenebicyclo(3.1.1)heptan-3-one16812-40-119890-00-72(10)-Pinen-3-one2(10)-Pinen-3-one, (1S,5S)-(-)-3-Nopinenone30460-92-56,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-oneBicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-Bicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-, (1S,5S)-L-PinocarvonePinocarvone, trans-(-)-WFD943577Nalpha-Pinocarvone17.温里药(11-13)2.清热药(64-64)heat-clearing medicinalinterior-warming medicinal5.清虚热药(5-5)deficiency heatclearing medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
547-62-6
Herb
HBIN039995HBIN039996
Npass
NPC279199NPC50450
Tcmid
1738828727
Tcmsp
MOL001116MOL012613
Sym Map
SMIT03586
Tcm Id
1722
Pub Chem
12171912314319
Tcmbank
TCMBANKIN009099TCMBANKIN009488TCMBANKIN042485TCMBANKIN053899TCMBANKIN056269
Etcm Ingredient
(-)-Pinocarvonepinocarvone
Itcmdb Generated
ITX-INGREDIENT-4AA281AA609DITX-INGREDIENT-9C5E37E2309FITX-INGREDIENT-D0E35B31DA50ITX-INGREDIENT-E62254A5F740ITX-INGREDIENT-EC266612E88E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
2.27938
Jy
2.3062
Bic
0.8131
Cic
0.36363
Phi
1.13709
Sic
0.89488
Log D
1.925
Sc 0
11
Sc 1
12
Sc 2
20
Type
Other ingredients
Alog P
1.925
Chi 0
8.22361
Chi 1
5.03171
Chi 2
5.43258
In Ch I
InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3InChI=1S/C10H14O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h7-8H,1,4-5H2,2-3H3/t7-,8+/m0/s1
Mol Wt
150.221
Pmi X
37.538938.1197
Cas Id
547-62-6
Energy
36.8737.49
Sc 3 C
8
Sc 3 P
28
Smiles
C([H])([H])([H])C1(C([H])([H])[H])[C@]([H])(C(C(C2([H])[H])=O)=C([H])[H])C([H])([H])[C@@]12[H]CC1(C2CC1C(=C)C(=O)C2)C[C@]1([H])(C(C([H])([H])[H])(C([H])([H])[H])[C@]2([H])C1([H])[H])C(=C([H])[H])C(=O)C2([H])[H]
Zagreb
64
37 Flag
37
Chi 3 C
1.60102
Chi 3 P
4.73485
Chi V 0
7.18426
Chi V 1
4.252
Chi V 2
4.45911
C Count
10
Kappa 1
7.63888
Kappa 2
2.025
Kappa 3
0.81632
Mol Log P
2.1777
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
44.343
Chi 3 Ch
0
Dipole X
0.141210.19536
Dipole Y
0.524060.62133
Dipole Z
-0.648480.721
Iac Mean
1.18296
In Ch Ikey
TZDMGBLPGZXHJI-JGVFFNPUSA-NTZDMGBLPGZXHJI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
39.9456966839.94569739.946
Suppress
0
Tcm Name
土荆芥花椒青蒿
Admet Bbb
0.167
Chi V 3 C
1.33131
Chi V 3 P
3.6811
Es Sum D O
11.223
Es Sum T N
0
E Adj Equ
122.746
E Adj Mag
212.877
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.853690.85468
Jurs Rncg
0.47854
Jurs Rncs
21.125121.4327
Jurs Rpcg
0.9196
Jurs Rpcs
3.331623.77584
Jurs Rpsa
0.145310.1463
Jurs Sasa
303.785306.118
Jurs Tasa
259.641261.331
Jurs Tpsa
44.144244.7871
Num Atoms
11
Num Bonds
12
Num Rings
3
Shadow Xy
37.933138.351
Shadow Xz
34.386734.9803
Shadow Yz
28.919529.1813
Shadow Nu
1.266571.27023
Tcm Name2
TU JING JIEZanthoxylum schinifolium; Zanthoxylum bungeanum
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/Pinocarvone.mol2; /TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/Pinocarvone.mol2/TCM_database/2.清热药(64-64)/5.清虚热药(5-5)/青蒿/structure/pinocarvone.mol2/TCM_database/2007_3d_all/17402.mol2
Reference
1521
Chi V 3 Ch
0
Dipole Mag
0.902450.9191
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.08041
Kappa 2 Am
1.76656
Kappa 3 Am
0.68771
Num Hdonors
0
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
1
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
3.86
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
1.197
Es Sum S Ch3
4.506
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-233.259-234.144
Jurs Dpsa 3
27.407827.5837
Jurs Fnsa 1
0.882430.88392
Jurs Fnsa 2
-0.5431-0.54402
Jurs Fnsa 3
-0.08667-0.08677
Jurs Fpsa 1
0.116070.11756
Jurs Fpsa 2
0.019990.02024
Jurs Fpsa 3
0.003330.00356
Jurs Pnsa 1
268.522270.131
Jurs Pnsa 2
-165.262-166.253
Jurs Pnsa 3
-26.3261-26.5618
Jurs Ppsa 1
35.262835.9874
Jurs Ppsa 3
1.021941.08173
Jurs Wnsa 1
81.572982.6921
Jurs Wnsa 2
-50.2042-50.893
Jurs Wnsa 3
-7.99748-8.13105
Jurs Wpsa 1
10.712311.0164
Jurs Wpsa 3
0.312830.32861
Num Pi Bonds
0
Tcm Name En
Artemisia annuaMexican TeaPricklyash peel
Level1 Name
17.温里药(11-13)2.清热药(64-64)
Level2 Name
5.清虚热药(5-5)
Admet Psa 2 D
17.3
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
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.958
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.138
Es Sum Sss Nh
0
Es Sum Ssss C
0.366
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
1.925
Admet Ext Ppb
-1.71465
Drug Likeness
0.484
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
2
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
14
Num Ring Bonds
8
Organic Count
11
Rad Of Gyration
1.506761.51073
Shadow Xyfrac
0.618830.6216
Shadow Xzfrac
0.562530.57402
Shadow Yzfrac
0.597550.60079
Strain Energy
3.123.27
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
302.662
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.785398.81171
Shadow Ylength
6.977267.00168
Shadow Zlength
6.936356.93709
Level1 Name En
heat-clearing medicinalinterior-warming medicinal
Level2 Name En
deficiency heatclearing medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1(C2CC1C(=C)C(=O)C2)CCC1([C@H]2C[C@@H]1C(=C)C(=O)C2)C
Molecular Savol
261.398
Molecule Weight
148.27
Num Atom Classes
10
Num Bridge Bonds
8
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.15936
Admet Solubility
-2.96
Canonical Smiles
CC1(C2CC1C(=C)C(=O)C2)C
Herb Alias Names
3-Nopinenone30460-92-5alpha-Pinocarvone2(10)-Pinen-3-one16812-40-16,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-oneBicyclo[3.1.1]heptan-3-one, 6,6-dimethyl-2-methylene-.alpha.-Pinocarvone6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-one
Minimized Energy
33.7534.22
Molecular Weight
148.130150.100
Molecular Volume
140.28140.97
Molecular Weight
150.218150.22150.22 g/mol
Num Macro Chains
0
Molecular Formula
C10H14OC11H16
Molecular Formula
C10H14O
Molecular Formula
C10H14O
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
43.4905
Num Bridge Head Atoms
2
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.98
Admet Ext Hepatotoxic
-4.17083
Admet Unknown Alog P98
0
Molecular Surface Area
170.63
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
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
17.07
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
8.54394
Fda Maximum Daily Dose (Fdamdd)
0.9190.921
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.54642
Admet Ext Ppb Applicability#Mdpvalue
0.999652
Molecular Fractional Polar Surface Area
0.1
Admet Ext Hepatotoxic Applicability#Md
7.55612
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.215222
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.965604
Quantitative Estimate Of Drug Likeness（Qed）
0.4840.495