Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34200
- Core Entity Id
- 41209
- Source Entity Count
- 1
- Preferred Name
- Sulcatone
- Name En
- Pubchem Id
- 9862
- Smiles Canonical
- CC(=CCCC(=O)C)C
- Molecular Formula
- C8H14O
- Molecular Weight
- 126.1990
- Inchikey
- UHEPJGULSIKKTP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
- Isomeric Smiles
- CC(=CCCC(=O)C)C
- Cas Id
- 110-93-0
- Ob Score
- 26.3590
- Mol Logp
- 2.3218
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5300
- Polar Surface Area
- 17.0700
- Molecular Volume
- 125.5300
- Alogp
- 1.9330
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sulcatone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sulcatone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sulcatone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
110-93-0
Role
alias
Source
HERB_v2
Preferred
No
Name
110-93-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2-hepten-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Methyl-2-hepten-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Oxo-6-methylhept-5-ene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Oxo-6-methylhept-5-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
5-HEPTEN-2-ONE, 6-METHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-HEPTEN-2-ONE, 6-METHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
6-METHYL-5-HEPTEN-2-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-METHYL-5-HEPTEN-2-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methyl-5-heptene-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methyl-5-heptene-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methylhept-5-en-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methylhept-5-en-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Heptenone, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Heptenone, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL HEPTENONE
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL HEPTENONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
0VT
Role
alias
Source
TCMBank
Preferred
No
Name
129085-68-3
Role
alias
Source
TCMBank
Preferred
No
Name
132958-67-9
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-heptenone
Role
alias
Source
TCMBank
Preferred
No
Name
2-Methyl-6-oxo-2-heptene
Role
alias
Source
TCMBank
Preferred
No
Name
2-methyl-hept-2-en-6-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-03493 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
448353S93V
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl hept-5-en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one, 99%
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one, >=98%, FCC, FG
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one, natural, >=98%, FCC
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC
Role
alias
Source
TCMBank
Preferred
No
Name
6-methyl-5-hepten-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
6-methylheptan-5-ene-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1TZM
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1BRGW
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-05639
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-24254
Role
alias
Source
TCMBank
Preferred
No
Name
AK116810
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006034959
Role
alias
Source
TCMBank
Preferred
No
Name
AN-22632
Role
alias
Source
TCMBank
Preferred
No
Name
AN-23441
Role
alias
Source
TCMBank
Preferred
No
Name
BBL027733
Role
alias
Source
TCMBank
Preferred
No
Name
BB_NC-0183
Role
alias
Source
TCMBank
Preferred
No
Name
BG00600117
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1741705
Role
alias
Source
TCMBank
Preferred
No
Name
C07287
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-110-93-0
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:16310
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL46340
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-04497
Role
alias
Source
TCMBank
Preferred
No
Name
CS-W011151
Role
alias
Source
TCMBank
Preferred
No
Name
CTK3J5162
Role
alias
Source
TCMBank
Preferred
No
Name
DB-040945
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_1629
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_21629
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_76244
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID5021629
Role
alias
Source
TCMBank
Preferred
No
Name
EC 203-816-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-816-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 206-990-2
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA 2707
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2707
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0621226
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5565
Role
alias
Source
TCMBank
Preferred
No
Name
I14-17859
Role
alias
Source
TCMBank
Preferred
No
Name
Jsp000828
Role
alias
Source
TCMBank
Preferred
No
Name
KB-199571
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00000C25
Role
alias
Source
TCMBank
Preferred
No
Name
KSC495C6F
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA12000039
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2930
Role
alias
Source
TCMBank
Preferred
No
Name
M-7412
Role
alias
Source
TCMBank
Preferred
No
Name
M0252
Role
alias
Source
TCMBank
Preferred
No
Name
MCULE-3832720881
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00008905
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-788-424
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249039-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00256420-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00258932-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 15294
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-66569
Role
alias
Source
TCMBank
Preferred
No
Name
RTR-002204
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL157735
Role
alias
Source
TCMBank
Preferred
No
Name
ST2412448
Role
alias
Source
TCMBank
Preferred
No
Name
STK801685
Role
alias
Source
TCMBank
Preferred
No
Name
TR-002204
Role
alias
Source
TCMBank
Preferred
No
Name
TRA0077074
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_201381
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_302899
Role
alias
Source
TCMBank
Preferred
No
Name
UHEPJGULSIKKTP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-448353S93V
Role
alias
Source
TCMBank
Preferred
No
Name
W-108682
Role
alias
Source
TCMBank
Preferred
No
Name
X5960
Role
alias
Source
TCMBank
Preferred
No
Name
ZB015110
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC896810
Role
alias
Source
TCMBank
Preferred
No
Name
prenylacetone
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methyl-5-Hepten-2-One
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
6-methyl-5-hepten-2-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
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
Name
Methylheptenone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
干姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GAN JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Ginger Dried Rhizome
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
110-93-02-Methyl-2-hepten-6-one2-Oxo-6-methylhept-5-ene5-HEPTEN-2-ONE, 6-METHYL-6-METHYL-5-HEPTEN-2-ONE6-Methyl-5-heptene-2-one6-Methylhept-5-en-2-oneHeptenone, methyl-METHYL HEPTENONE0VT129085-68-3132958-67-92-Methyl-6-heptenone2-Methyl-6-oxo-2-heptene2-methyl-hept-2-en-6-one4-01-00-03493 (Beilstein Handbook Reference)448353S93V6-Methyl hept-5-en-2-one6-Methyl-5-hepten-2-one (natural)6-Methyl-5-hepten-2-one, 99%6-Methyl-5-hepten-2-one, >=98%, FCC, FG6-Methyl-5-hepten-2-one, analytical standard6-Methyl-5-hepten-2-one, natural, >=98%, FCC6-Methyl-5-hepten-2-one, natural, >=98.0%, FCC6-methyl-5-hepten-2-on6-methylheptan-5-ene-2-oneAC1L1TZMACMC-1BRGWAI3-05639AJ-24254AK116810AKOS006034959AN-22632AN-23441BBL027733BB_NC-0183BG00600117BRN 1741705C07287CAS-110-93-0CHEBI:16310CHEMBL46340CJ-04497CS-W011151CTK3J5162DB-040945DSSTox_CID_1629DSSTox_GSID_21629DSSTox_RID_76244DTXSID5021629EC 203-816-7EINECS 203-816-7EINECS 206-990-2FEMA 2707FEMA No. 2707FT-0621226HSDB 5565I14-17859Jsp000828KB-199571KS-00000C25KSC495C6FLMFA12000039LS-2930M-7412M0252MCULE-3832720881MFCD00008905MolPort-001-788-424NCGC00249039-01NCGC00256420-01NCGC00258932-01NSC 15294NSC-66569RTR-002204SCHEMBL157735ST2412448STK801685TR-002204TRA0077074Tox21_201381Tox21_302899UHEPJGULSIKKTP-UHFFFAOYSA-NUNII-448353S93VW-108682X5960ZB015110ZINC896810prenylacetone花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinalMethylheptenone干姜GAN JIANGCommon Ginger Dried Rhizome
Cross References
Trusted external identifiers retained for this final record.
Cas
110-93-0
Herb
HBIN045118HBIN012551
Npass
NPC38497
Tcmid
2346231632347723684437210380404042640427
Tcmsp
MOL002496
Sym Map
SMIT01761SMIT04718SMIT25433
Tcm Id
2726753312279
Pub Chem
9862
Tcmbank
TCMBANKIN058849TCMBANKIN022348TCMBANKIN056598
Etcm Ingredient
6-methyl-5-hepten-2-one
Itcmdb Generated
ITX-INGREDIENT-295DEB9A2DFBITX-INGREDIENT-BD36C6914648ITX-INGREDIENT-3A2C823A6EE3ITX-INGREDIENT-DA91AC8D31F1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.6416
Jx
3.25999
Jy
3.31973
Bic
0.7952
Cic
0.52832
Phi
4.02249
Sic
0.83333
Log D
1.933
Sc 0
9
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
1.933
Chi 0
7.27602
Chi 1
4.12589
Chi 2
3.71859
In Ch I
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Mol Wt
126.199
Pmi X
14.0491
Cas Id
110-93-0
Energy
0.42
Sc 3 C
2
Sc 3 P
6
Smiles
CC(=CCCC(=O)C)C
Zagreb
34
37 Flag
37
Chi 3 C
0.81649
Chi 3 P
1.56294
Chi V 0
6.39981
Chi V 1
3.2546
Chi V 2
2.52216
C Count
8
Kappa 1
9
Kappa 2
4.8395
Kappa 3
8
Mol Log P
2.321800000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
40.023
Chi 3 Ch
0
Dipole X
-2.27418
Dipole Y
-0.68334
Dipole Z
-0.0004
Iac Mean
1.16256
In Ch Ikey
UHEPJGULSIKKTP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
26.35926.35906494
Suppress
0
Tcm Name
花椒
Admet Bbb
0.17
Chi V 3 C
0.43301
Chi V 3 P
1.04898
Es Sum D O
10.395
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
1
Hbd Count
0
Iac Total
26.7389
Jurs Rasa
0.8641
Jurs Rncg
0.51033
Jurs Rncs
21.6532
Jurs Rpcg
0.93346
Jurs Rpcs
6.98912
Jurs Rpsa
0.13589
Jurs Sasa
312.215
Jurs Tasa
269.785
Jurs Tpsa
42.4299
Num Atoms
9
Num Bonds
8
Num Rings
0
Shadow Xy
42.7705
Shadow Xz
30.4964
Shadow Yz
15.0196
Shadow Nu
3.20779
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
58.0739
V Adj Mag
64
Mol2 Path
/TCM_database/17.温里药(11-13)/花椒/Zanthoxylum bungeanum/structure/6-methyl-5-hepten-2-one.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
2.37461
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
8.40999
Kappa 2 Am
4.30469
Kappa 3 Am
7.40999
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
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
2.084
Es Sum Dss C
1.559
Es Sum S Ch3
5.707
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-240.723
Jurs Dpsa 3
22.5595
Jurs Fnsa 1
0.8855
Jurs Fnsa 2
-0.52052
Jurs Fnsa 3
-0.06832
Jurs Fpsa 1
0.11449
Jurs Fpsa 2
0.0159
Jurs Fpsa 3
0.00394
Jurs Pnsa 1
276.469
Jurs Pnsa 2
-162.514
Jurs Pnsa 3
-21.3275
Jurs Ppsa 1
35.7459
Jurs Ppsa 3
1.23201
Jurs Wnsa 1
86.3176
Jurs Wnsa 2
-50.7392
Jurs Wnsa 3
-6.65875
Jurs Wpsa 1
11.1604
Jurs Wpsa 3
0.38465
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
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
1.586
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
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
1.933
Admet Ext Ppb
-0.680019
Drug Likeness
0.53
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
2
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
14
Num Ring Bonds
0
Organic Count
9
Rad Of Gyration
2.53782
Shadow Xyfrac
0.68025
Shadow Xzfrac
0.82222
Shadow Yzfrac
0.76628
Strain Energy
1.1
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
126.104
Molecular Sasa
323.3
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.9077
Shadow Ylength
5.76424
Shadow Zlength
3.40037
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC(=CCCC(=O)C)C
Molecular Savol
278.84
Molecule Weight
126.22
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.28934
Admet Solubility
-2.021
Canonical Smiles
CC(=CCCC(=O)C)C
Herb Alias Names
6-METHYL-5-HEPTEN-2-ONE6-Methylhept-5-en-2-one110-93-0METHYL HEPTENONE2-Methyl-2-hepten-6-one5-HEPTEN-2-ONE, 6-METHYL-6-Methyl-5-heptene-2-one2-Oxo-6-methylhept-5-eneHeptenone, methyl-
Minimized Energy
-0.68
Molecular Weight
126.100
Molecular Volume
125.53
Molecular Weight
126.2
Molecule Formula
C8H14O
Num Macro Chains
0
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Molecular Formula
C8H14O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
9
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.9
Admet Ext Hepatotoxic
-6.47283
Admet Unknown Alog P98
0
Molecular Surface Area
173.47
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
0.134
Admet Ext Ppb Applicability#Md
8.60713
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.0447
Admet Ext Ppb Applicability#Mdpvalue
0.999512
Molecular Fractional Polar Surface Area
0.098
Admet Ext Hepatotoxic Applicability#Md
10.0062
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.002676
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.088828
Quantitative Estimate Of Drug Likeness（Qed）
0.530