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Herb: 3Ingredient: 1Target: 6Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22794
- Core Entity Id
- 28521
- Source Entity Count
- 1
- Preferred Name
- Isonepetalactone
- Name En
- Pubchem Id
- 442430
- Smiles Canonical
- CC1=COC(=O)[C@@H]2[C@@H]1CC[C@@H]2C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- ZDKZHVNKFOXMND-ZQARSLAVSA-N
- Inchi
- InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1
- Isomeric Smiles
- C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C
- Cas Id
- Ob Score
- Mol Logp
- 2.1093
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5150
- Polar Surface Area
- 26.3000
- Molecular Volume
- 143.7100
- Alogp
- 1.8430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isonepetalactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Isonepetalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isonepetalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isonepetalactone
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isonepetalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isonepetalactone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
假荆芥
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIA JING JIE
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Catnip
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4As,7S,7aS)-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
(4As,7S,7aS)-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
17257-15-7
Role
alias
Source
HERB_v2
Preferred
No
Name
17257-15-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
E,Z-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
E,Z-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Epinepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epinepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepetalactone trans-cis-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepetalactone trans-cis-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepetalactone, (+)-(4aS,7S,7aS)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepetalactone, (+)-(4aS,7S,7aS)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans,cis-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-cis-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-Nepetalactone
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Nepetalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trans-nepetalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trans-Nepetalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
490-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta(c)pyran-1-(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
MD(sub 1) 84
Role
alias
Source
itcmdb_public
Preferred
No
Name
MDI 84
Role
alias
Source
HERB_v2
Preferred
No
Name
NEPETALACTON
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepetalactone, 4aa,7a,7ab
Role
alias
Source
HERB_v2
Preferred
No
Name
cis,trans-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
假荆芥JIA JING JIECatnip(4As,7S,7aS)-Nepetalactone17257-15-7E,Z-NepetalactoneEpinepetalactoneNepetalactone trans-cis-formNepetalactone, (+)-(4aS,7S,7aS)-trans,cis-Nepetalactonetrans-cis-NepetalactoneTrans-NepetalactoneNepetalactone490-10-8Cyclopenta(c)pyran-1-(4aH)-one, 5,6,7,7a-tetrahydro-4,7-dimethyl-MD(sub 1) 84MDI 84NEPETALACTONNepetalactone, 4aa,7a,7abcis,trans-Nepetalactone
Cross References
Trusted external identifiers retained for this final record.
Cas
17257-15-7
Herb
HBIN030978HBIN036774HBIN046785
Npass
NPC235303NPC37259
Tcmid
115591547515477
Tcmsp
MOL003216
Sym Map
SMIT16052SMIT05331
Pub Chem
4424301231111792770
Tcmbank
TCMBANKIN056244TCMBANKIN041489TCMBANKIN050960TCMBANKIN060588
Etcm Ingredient
Isonepetalactone
Itcmdb Generated
ITX-INGREDIENT-5DB0CF8F483AITX-INGREDIENT-6A5D6E98CD9EITX-INGREDIENT-B4466FAC4900
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41829
Jx
2.23203
Jy
2.31423
Bic
0.87494
Cic
0.16666
Phi
1.79654
Sic
0.9535
Log D
1.843
Sc 0
12
Sc 1
13
Sc 2
19
Type
Other ingredients
Alog P
1.843
Chi 0
8.71517
Chi 1
5.69837
Chi 2
5.32775
In Ch I
InChI=1S/C10H14O2/c1-6-3-4-8-7(2)5-12-10(11)9(6)8/h5-6,8-9H,3-4H2,1-2H3/t6-,8+,9-/m0/s1
Mol Wt
166.22
Pmi X
60.4696
Energy
28.98
Sc 3 C
5
Sc 3 P
26
Smiles
[C@@]12([H])[C@]([H])(C([H])([H])C([H])([H])[C@]1([H])C([H])([H])[H])C(C([H])([H])[H])=C([H])OC2=O
Zagreb
64
Chi 3 C
0.9543
Chi 3 P
4.57211
Chi V 0
7.54011
Chi V 1
4.57048
Chi V 2
3.98566
Kappa 1
8.59171
Kappa 2
3.04709
Kappa 3
1.33136
Mol Log P
2.1093
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
45.754
Chi 3 Ch
0
Dipole X
-0.38515
Dipole Y
0.52039
Dipole Z
0.53025
Iac Mean
1.29573
In Ch Ikey
ZDKZHVNKFOXMND-ZQARSLAVSA-N
Is Chiral
0
Suppress
0
Tcm Name
假荆芥
Admet Bbb
0.001
Chi V 3 C
0.66455
Chi V 3 P
3.19755
Es Sum D O
11.364
Es Sum T N
0
E Adj Equ
129.949
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
33.6892
Jurs Rasa
0.77275
Jurs Rncg
0.34337
Jurs Rncs
7.57901
Jurs Rpcg
0.72328
Jurs Rpcs
4.7167
Jurs Rpsa
0.22724
Jurs Sasa
314.427
Jurs Tasa
242.975
Jurs Tpsa
71.4518
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
45.3339
Shadow Xz
28.6675
Shadow Yz
27.7688
Shadow Nu
1.54298
Tcm Name2
JIA JING JIE
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/4472.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0.83684
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
4.973
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.99058
Kappa 2 Am
2.69798
Kappa 3 Am
1.14173
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
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
1.626
Es Sum Dss C
1.221
Es Sum S Ch3
4.201
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-216.368
Jurs Dpsa 3
30.9738
Jurs Fnsa 1
0.84406
Jurs Fnsa 2
-0.70289
Jurs Fnsa 3
-0.08621
Jurs Fpsa 1
0.15593
Jurs Fpsa 2
0.05806
Jurs Fpsa 3
0.01229
Jurs Pnsa 1
265.397
Jurs Pnsa 2
-221.007
Jurs Pnsa 3
-27.1065
Jurs Ppsa 1
49.0298
Jurs Ppsa 3
3.86729
Jurs Wnsa 1
83.4481
Jurs Wnsa 2
-69.4907
Jurs Wnsa 3
-8.52304
Jurs Wpsa 1
15.4163
Jurs Wpsa 3
1.21598
Num Pi Bonds
0
Tcm Name En
Catnip
Admet Psa 2 D
26.23
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.318
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.126
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
0
Admet Alog P98
1.843
Admet Ext Ppb
-2.28829
Drug Likeness
0.515
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
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
2
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
10
Organic Count
12
Rad Of Gyration
1.61844
Shadow Xyfrac
0.69898
Shadow Xzfrac
0.68202
Shadow Yzfrac
0.65401
Strain Energy
6.15
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
166.099
Molecular Sasa
332.258
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.01288
Shadow Ylength
8.09401
Shadow Zlength
5.24567
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@H]1C(=O)OC=C2C
Molecular Savol
287.87
Molecule Weight
166.24
Num Atom Classes
12
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.90943
Admet Solubility
-2.87
Canonical Smiles
CC1CCC2C1C(=O)OC=C2C
Herb Alias Names
trans-cis-NepetalactoneEpinepetalactone17257-15-7trans,cis-NepetalactoneE,Z-NepetalactoneNepetalactone trans-cis-form(+)-trans,cis-Nepetalactone(4As,7S,7aS)-NepetalactoneNepetalactone, (+)-(4aS,7S,7aS)-
Minimized Energy
22.83
Molecular Weight
166.100
Molecular Volume
143.71
Molecular Weight
166.217
Molecule Formula
C10H14O2
Num Macro Chains
0
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Molecular Formula
C10H14O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
13
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
49.5212
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-1.668
Admet Ext Hepatotoxic
-4.24487
Admet Unknown Alog P98
0
Molecular Surface Area
172.64
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
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
26.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.149
Admet Ext Ppb Applicability#Md
9.18042
Fda Maximum Daily Dose (Fdamdd)
0.397
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.57756
Admet Ext Ppb Applicability#Mdpvalue
0.993056
Molecular Fractional Polar Surface Area
0.152
Admet Ext Hepatotoxic Applicability#Md
9.19872
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.556029
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.359752
Quantitative Estimate Of Drug Likeness（Qed）
0.515