Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 9Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31072
- Core Entity Id
- 37722
- Source Entity Count
- 1
- Preferred Name
- Pulegone
- Name En
- Pubchem Id
- 442495
- Smiles Canonical
- CC(C)=C1CC[C@H](C)CC1=O
- Molecular Formula
- C10H16O
- Molecular Weight
- 152.2370
- Inchikey
- NZGWDASTMWDZIW-MRVPVSSYSA-N
- Inchi
- InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1
- Isomeric Smiles
- C[C@@H]1CCC(=C(C)C)C(=O)C1
- Cas Id
- 3391-90-0
- Ob Score
- 51.2290
- Mol Logp
- 2.7119
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4880
- Polar Surface Area
- 17.0700
- Molecular Volume
- 146.8000
- Alogp
- 2.8910
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(-)-Pulegone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(+) -pulegone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(+) -pulegone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(+)-pulegone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
P -menth-4(8)-en-3-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P -menth-4(8)-en-3-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pulegone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
p -menth-4(8)-en-3-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
pulegone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
漏卢/山防风;华东蓝刺头;荆芥;九里香;西洋参;金线草;金盏菊;柴胡(北柴胡);唇萼薄荷;金钱草;柴胡;金盏花;鱼香草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA DONG LAN CI TOU;JING JIE;JIU LI XIANG;XI YANG SHEN;JIN XIAN CAO;JIN ZHAN JU;CHAI HU;CHUN E BO HE;JIN QIAN CAO;CHAI HU;JIN ZHAN JU;YU XIANG CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
East China Globethistle;Fineleaf Schizonepeta;Common Jasminorange;American Ginseng;Longtube Ground Ivy;Potmarigold Calendula;Chinese Thorowax;Pennyroyal Mint
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Schizonepeta tenuifolia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+)-Pulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
(+)-Pulegone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1R)-(+)-p-Menth-4(8)-en-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R)-(+)-p-Menth-4(8)-en-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-2-isopropylidene-5-methyl-1-cyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-2-isopropylidene-5-methyl-cyclohexan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
(5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(+)-Pulegone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-Pulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Pulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(−)-Pulegone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-2-Isopropylidene-5-methylcyclohexanone
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-p-Menth-4(8)-en-3-one
Role
alias
Source
TCMBank
Preferred
No
Name
(−)-Pulegone
Role
alias
Source
TCMBank
Preferred
No
Name
328847_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
3391-90-0
Role
alias
Source
HERB_v2
Preferred
No
Name
3391-90-0
Role
alias
Source
TCMBank
Preferred
No
Name
3391-90-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
82579_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
89-82-7
Role
alias
Source
HERB_v2
Preferred
No
Name
89-82-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)-
Role
alias
Source
TCMBank
Preferred
No
Name
Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
HL7Z89M60H
Role
alias
Source
itcmdb_public
Preferred
No
Name
HL7Z89M60H
Role
alias
Source
HERB_v2
Preferred
No
Name
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H
Role
alias
Source
TCMBank
Preferred
No
Name
Pulegon
Role
alias
Source
HERB_v2
Preferred
No
Name
Pulegon
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pulegone, d-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pulegone, d-
Role
alias
Source
HERB_v2
Preferred
No
Name
S-(-)-PULEGONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-HL7Z89M60H
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-HL7Z89M60H
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01531630
Role
alias
Source
TCMBank
Preferred
No
Name
d-Pulegone
Role
alias
Source
itcmdb_public
Preferred
No
Name
d-Pulegone
Role
alias
Source
HERB_v2
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Pulegone(+) -pulegone(+)-pulegoneP -menth-4(8)-en-3-one漏卢/山防风;华东蓝刺头;荆芥;九里香;西洋参;金线草;金盏菊;柴胡(北柴胡);唇萼薄荷;金钱草;柴胡;金盏花;鱼香草HUA DONG LAN CI TOU;JING JIE;JIU LI XIANG;XI YANG SHEN;JIN XIAN CAO;JIN ZHAN JU;CHAI HU;CHUN E BO HE;JIN QIAN CAO;CHAI HU;JIN ZHAN JU;YU XIANG CAOEast China Globethistle;Fineleaf Schizonepeta;Common Jasminorange;American Ginseng;Longtube Ground Ivy;Potmarigold Calendula;Chinese Thorowax;Pennyroyal MintSchizonepeta tenuifolia(1R)-(+)-p-Menth-4(8)-en-3-one(5S)-2-isopropylidene-5-methyl-1-cyclohexanone(5S)-2-isopropylidene-5-methyl-cyclohexan-1-one(5S)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one(5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one(R)-(+)-Pulegone(R)-Pulegone(S)-(-)-Pulegone(S)-(−)-Pulegone(S)-2-Isopropylidene-5-methylcyclohexanone(S)-p-Menth-4(8)-en-3-one(−)-Pulegone328847_ALDRICH3391-90-082579_FLUKA89-82-7Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (S)-HL7Z89M60HInChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3HPulegonPulegone, d-S-(-)-PULEGONEUNII-HL7Z89M60HZINC01531630d-Pulegone1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
3391-90-089-82-7
Herb
HBIN040294HBIN041273HBIN041274HBIN041275HBIN042502
Npass
NPC236355NPC25407NPC4079
Tcmid
1817624805
Tcmsp
MOL001972MOL005563
Sym Map
SMIT01587SMIT02297SMIT04303SMIT07305
Tcm Id
1464184118739237402374123762237639835
Pub Chem
4424956380126988
Tcmbank
TCMBANKIN013496TCMBANKIN021850TCMBANKIN028477TCMBANKIN052786TCMBANKIN060440
Etcm Ingredient
(+)-pulegonepulegone
Itcmdb Generated
ITX-INGREDIENT-16BDB50A0BE7ITX-INGREDIENT-2DB859EE8258ITX-INGREDIENT-52077FD73D80ITX-INGREDIENT-5AF75A7F2DF2ITX-INGREDIENT-A8DFA6873D6B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.70414
Jy
2.74627
Bic
0.88573
Cic
0.18181
Phi
2.4785
Sic
0.94744
Log D
2.891
Sc 0
11
Sc 1
11
Sc 2
15
Type
Other ingredients
Alog P
2.891
Chi 0
8.43072
Chi 1
5.10906
Chi 2
4.803374.80338
In Ch I
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m0/s1InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
Mol Wt
152.237
Pmi X
34.449334.4513
Cas Id
3391-90-0
Energy
4.384.77
Sc 3 C
4
Sc 3 P
17
Smiles
C([H])([H])([H])[C@@]1([H])C([H])([H])C([H])([H])\C(=C(/C([H])([H])[H])\C([H])([H])[H])\C(=O)C1([H])[H]C1([H])([H])C(=O)\C(=C(\C([H])([H])[H])/C([H])([H])[H])\C([H])([H])C([H])([H])[C@@]1([H])C([H])([H])[H]CC1CCC(=C(C)C)C(=O)C1
Zagreb
52
37 Flag
37
Chi 3 C
0.99379
Chi 3 P
3.35415
Chi V 0
7.60691
Chi V 1
4.30507
Chi V 2
3.7497
C Count
10
Kappa 1
9.0909
Kappa 2
3.59999
Kappa 3
2.21453
Mol Log P
2.711900000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
47.129
Chi 3 Ch
0
Dipole X
0.559090.65402
Dipole Y
0.268180.4323
Dipole Z
0.109610.11151
Iac Mean
1.15417
In Ch Ikey
NZGWDASTMWDZIW-MRVPVSSYSA-NNZGWDASTMWDZIW-QMMMGPOBSA-N
Is Chiral
0
Ob Score
51.22951.22948651.2294861851.59647117
Suppress
01
Tcm Name
漏卢/山防风;华东蓝刺头;荆芥;九里香;西洋参;金线草;金盏菊;柴胡(北柴胡);唇萼薄荷;金钱草;柴胡;金盏花;鱼香草荆芥
Admet Bbb
0.466
Chi V 3 C
0.69923
Chi V 3 P
2.36113
Es Sum D O
11.388
Es Sum T N
0
E Adj Equ
97.7664
E Adj Mag
147.207
Hba Count
1
Hbd Count
0
Iac Total
31.1627
Jurs Rasa
0.886990.88776
Jurs Rncg
0.47013
Jurs Rncs
16.62316.9253
Jurs Rpcg
0.92394
Jurs Rpcs
6.471586.91789
Jurs Rpsa
0.112230.113
Jurs Sasa
315.046318.587
Jurs Tasa
279.687282.586
Jurs Tpsa
35.358236.0011
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
47.766947.7673
Shadow Xz
30.110430.1471
Shadow Yz
20.699120.7378
Shadow Nu
2.396512.39659
Tcm Name2
HUA DONG LAN CI TOU;JING JIE;JIU LI XIANG;XI YANG SHEN;JIN XIAN CAO;JIN ZHAN JU;CHAI HU;CHUN E BO HE;JIN QIAN CAO;CHAI HU;JIN ZHAN JU;YU XIANG CAO
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/荆芥/structure/pulegone.mol2/TCM_database/2003_3d_all/7153.mol2
Reference
2, 11, 658,660, 5066
Chi V 3 Ch
0
Dipole Mag
0.715310.71548
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
8.50606
Kappa 2 Am
3.20518
Kappa 3 Am
1.9187
Num Hdonors
0
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
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
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
2.674
Es Sum S Ch3
6.214
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-246.935-249.51
Jurs Dpsa 3
23.274123.513
Jurs Fnsa 1
0.891580.8919
Jurs Fnsa 2
-0.55854-0.55874
Jurs Fnsa 3
-0.06901-0.06919
Jurs Fpsa 1
0.108090.10841
Jurs Fpsa 2
0.018550.0186
Jurs Fpsa 3
0.004610.00486
Jurs Pnsa 1
280.99284.049
Jurs Pnsa 2
-176.026-177.942
Jurs Pnsa 3
-21.74-22.0429
Jurs Ppsa 1
34.055234.5382
Jurs Ppsa 3
1.470071.53406
Jurs Wnsa 1
88.524890.4941
Jurs Wnsa 2
-55.4562-56.6899
Jurs Wnsa 3
-6.84911-7.02259
Jurs Wpsa 1
10.728911.0034
Jurs Wpsa 3
0.468340.48329
Num Pi Bonds
0
Tcm Name En
East China Globethistle;Fineleaf Schizonepeta;Common Jasminorange;American Ginseng;Longtube Ground Ivy;Potmarigold Calendula;Chinese Thorowax;Pennyroyal MintSchizonepeta tenuifolia
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
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
2.953
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.602
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
2.891
Admet Ext Ppb
-0.736314
Drug Likeness
0.488
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
3
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
6
Organic Count
11
Rad Of Gyration
1.541551.54159
Shadow Xyfrac
0.66503
Shadow Xzfrac
0.711220.71212
Shadow Yzfrac
0.690650.69191
Strain Energy
1.361.38
Es Count Ss Ch2
3
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
152.12
Molecular Sasa
341.524
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0726
Shadow Ylength
7.130847.1309
Shadow Zlength
4.202894.20303
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CCC(=C(C)C)C(=O)C1C[C@H]1CCC(=C(C)C)C(=O)C1
Molecular Savol
293.167
Molecule Weight
152.235|152.26152.26
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.83597
Admet Solubility
-3.526
Canonical Smiles
CC1CCC(=C(C)C)C(=O)C1
Minimized Energy
3.023.39
Molecular Weight
152.120
Molecular Volume
146.8147.83
Molecular Weight
152.23152.23 g/mol152.233
Molecule Formula
C10H16O
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
11
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
1587.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.013
Admet Ext Hepatotoxic
-4.23232
Admet Unknown Alog P98
0
Molecular Surface Area
187.45
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
0.127
Admet Ext Ppb Applicability#Md
8.44736
Fda Maximum Daily Dose (Fdamdd)
0.552
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.50347
Admet Ext Ppb Applicability#Mdpvalue
0.999796
Molecular Fractional Polar Surface Area
0.091
Admet Ext Hepatotoxic Applicability#Md
8.79846
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.2268290.22683
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.559612
Quantitative Estimate Of Drug Likeness（Qed）
0.488