Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14679
- Core Entity Id
- 19481
- Source Entity Count
- 1
- Preferred Name
- Cis-jasmone
- Name En
- Pubchem Id
- 1549018
- Smiles Canonical
- C/C=C\CC1=C(C)CCC1=O
- Molecular Formula
- C11H16O
- Molecular Weight
- 164.2480
- Inchikey
- XMLSXPIVAXONDL-PLNGDYQASA-N
- Inchi
- InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
- Isomeric Smiles
- CC/C=C\CC1=C(CCC1=O)C
- Cas Id
- 488-10-8
- Ob Score
- 32.0730
- Mol Logp
- 3.0221
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5860
- Polar Surface Area
- 17.0700
- Molecular Volume
- 140.2800
- Alogp
- 2.6510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-Jasmone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cis-jasmone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-jasmone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-jasmone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-jasmone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
金银花;茵陈
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Lonicera japonica;Artemisia scoparia
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lonicera confuse;Virgate wormwood herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Jasmone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(Z)-Jasmone
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Methyl-2-pent-2-enylcyclopent-2-enone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Methyl-2-pent-2-enylcyclopent-2-enone
Role
alias
Source
HERB_v2
Preferred
No
Name
488-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
488-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3196
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3196
Role
alias
Source
HERB_v2
Preferred
No
Name
JASMONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
JASMONE
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RC4W0G9YUK
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-RC4W0G9YUK
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
cis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Jasmon
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-Jasmon
Role
alias
Source
itcmdb_public
Preferred
No
Name
2.清热药(64-64);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);3.利水退黄药(5-5)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;water-draining and anti-icteric medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
金银花;茵陈Lonicera japonica;Artemisia scopariaLonicera confuse;Virgate wormwood herb(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enone(Z)-Jasmone3-Methyl-2-pent-2-enylcyclopent-2-enone488-10-8FEMA No. 3196JASMONEUNII-RC4W0G9YUKcis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-onecis-Jasmon2.清热药(64-64);4.利水渗湿药(27-27)heat-clearing medicinal;dampness-resolving medicinal3.清热解毒药(30-30);3.利水退黄药(5-5)heat-clearing and detoxicating medicinal;water-draining and anti-icteric medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
488-10-8
Hit
C1063
Herb
HBIN020873
Npass
NPC100380
Tcmid
146562311339872
Tcmsp
MOL010529
Sym Map
SMIT00302SMIT16695
Tcm Id
53088046
Pub Chem
1549018
Tcmbank
TCMBANKIN055255
Etcm Ingredient
cis-jasmone
Itcmdb Generated
ITX-INGREDIENT-8346B5FB63E7ITX-INGREDIENT-F9D36F16D638
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.27761
Jx
2.64324
Jy
2.68089
Bic
0.86086
Cic
0.18181
Phi
2.63553
Sic
0.94744
Log D
2.651
Sc 0
11
Sc 1
11
Sc 2
14
Type
Other ingredients
Alog P
2.651
Chi 0
8.26758
Chi 1
5.25321
Chi 2
4.338
In Ch I
InChI=1S/C11H16O/c1-3-4-5-6-10-9(2)7-8-11(10)12/h4-5H,3,6-8H2,1-2H3/b5-4-
Mol Wt
164.248
Pmi X
37.0724
Cas Id
488-10-8
Energy
14
Sc 3 C
3
Sc 3 P
17
Smiles
C1(=O)C(C([H])([H])\C([H])=C([H])/C([H])([H])[H])=C(C([H])([H])[H])C([H])([H])C1([H])[H]
Zagreb
50
37 Flag
37
Chi 3 C
0.60748
Chi 3 P
3.43016
Chi V 0
7.18426
Chi V 1
4.08371
Chi V 2
2.95521
C Count
10
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.21453
Mol Log P
3.022100000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
48.298
Chi 3 Ch
0
Dipole X
-0.59126
Dipole Y
-2.12017
Dipole Z
-0.00013
Iac Mean
1.18296
In Ch Ikey
XMLSXPIVAXONDL-PLNGDYQASA-N
Is Chiral
0
Ob Score
32.07332.0730307
Suppress
0
Tcm Name
金银花;茵陈
Admet Bbb
0.392
Chi V 3 C
0.33733
Chi V 3 P
2.13649
Es Sum D O
11.198
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.88482
Jurs Rncg
0.44696
Jurs Rncs
16.6661
Jurs Rpcg
0.9179
Jurs Rpcs
7.09433
Jurs Rpsa
0.11517
Jurs Sasa
323.737
Jurs Tasa
286.45
Jurs Tpsa
37.2869
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
48.8584
Shadow Xz
27.9602
Shadow Yz
21.4013
Shadow Nu
2.96772
Tcm Name2
Lonicera japonica;Artemisia scoparia
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/金银花/Lonicera japonica/structure/cis-jasmone.mol2
Chi V 3 Ch
0
Dipole Mag
2.20106
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
8.24852
Kappa 2 Am
3.51467
Kappa 3 Am
1.79344
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
4.035
Es Sum Dss C
2.677
Es Sum S Ch3
4.04
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.61
Jurs Dpsa 3
24.3341
Jurs Fnsa 1
0.85153
Jurs Fnsa 2
-0.56107
Jurs Fnsa 3
-0.06961
Jurs Fpsa 1
0.14846
Jurs Fpsa 2
0.0257
Jurs Fpsa 3
0.00556
Jurs Pnsa 1
275.673
Jurs Pnsa 2
-181.636
Jurs Pnsa 3
-22.5322
Jurs Ppsa 1
48.0637
Jurs Ppsa 3
1.80193
Jurs Wnsa 1
89.2456
Jurs Wnsa 2
-58.8023
Jurs Wnsa 3
-7.2945
Jurs Wpsa 1
15.56
Jurs Wpsa 3
0.58335
Num Pi Bonds
0
Tcm Name En
Lonicera confuse;Virgate wormwood herb
Level1 Name
2.清热药(64-64);4.利水渗湿药(27-27)
Level2 Name
3.清热解毒药(30-30);3.利水退黄药(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
2.547
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
2.651
Admet Ext Ppb
0.405511
Drug Likeness
0.586
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
2
Es Count Dss C
3
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
5
Organic Count
11
Rad Of Gyration
1.84218
Shadow Xyfrac
0.60686
Shadow Xzfrac
0.81481
Shadow Yzfrac
0.78888
Strain Energy
1.19
Es Count Ss Ch2
3
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
150.104
Molecular Sasa
344.756
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.0914
Shadow Ylength
7.97802
Shadow Zlength
3.40039
Level1 Name En
heat-clearing medicinal;dampness-resolving medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;water-draining and anti-icteric medicinal
Admet Bbb Level
1
Isomeric Smiles
CC/C=C\CC1=C(CCC1=O)C
Molecular Savol
299.344
Molecule Weight
164.27
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.921897
Admet Solubility
-3.076
Canonical Smiles
CCC=CCC1=C(CCC1=O)C
Herb Alias Names
JASMONE488-10-8(Z)-JasmoneFEMA No. 3196cis-3-Methyl-2-(2-pentenyl)-2-cyclopenten-1-one(Z)-3-Methyl-2-(pent-2-en-1-yl)cyclopent-2-enonecis-JasmonUNII-RC4W0G9YUK3-Methyl-2-pent-2-enylcyclopent-2-enone
Minimized Energy
12.81
Molecular Weight
150.100
Molecular Volume
140.28
Molecular Weight
150.218
Molecule Formula
C10H14O
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C11H16O
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
43.4905
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-2.183
Admet Ext Hepatotoxic
-5.89875
Admet Unknown Alog P98
0
Molecular Surface Area
181.53
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
0.126
Admet Ext Ppb Applicability#Md
9.33128
Fda Maximum Daily Dose (Fdamdd)
0.446
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.4715
Admet Ext Ppb Applicability#Mdpvalue
0.987595
Molecular Fractional Polar Surface Area
0.094
Admet Ext Hepatotoxic Applicability#Md
8.57212
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008882
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.671407
Quantitative Estimate Of Drug Likeness（Qed）
0.553