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Herb: 7Ingredient: 1Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14698
- Core Entity Id
- 19500
- Source Entity Count
- 1
- Preferred Name
- Cis-nepetalactone
- Name En
- Pubchem Id
- 161367
- Smiles Canonical
- CC1=COC(=O)[C@H]2[C@@H]1CC[C@@H]2C
- Molecular Formula
- C10H14O2
- Molecular Weight
- 166.2200
- Inchikey
- ZDKZHVNKFOXMND-NBEYISGCSA-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
- 142.0000
- Alogp
- 1.8430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cis-nepetalactone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cis-nepetalactone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
cis-Nepetalactone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
cis-Nepetalactone
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,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(4aS,7S,7aR)-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4aS,7S,7aR)-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
21651-62-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
21651-62-7
Role
alias
Source
HERB_v2
Preferred
No
Name
4a
Role
alias
Source
HERB_v2
Preferred
No
Name
4aalpha,7alpha,7aalpha-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
4aalpha,7alpha,7aalpha-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4a|A,7|A,7a|A-Nepetalactone
Role
alias
Source
itcmdb_public
Preferred
No
Name
A,7
Role
alias
Source
HERB_v2
Preferred
No
Name
A,7a
Role
alias
Source
HERB_v2
Preferred
No
Name
A-Nepetalactone
Role
alias
Source
HERB_v2
Preferred
No
Name
NEPETALACTON
Role
alias
Source
HERB_v2
Preferred
No
Name
NEPETALACTON
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nepetalactone cis-trans-form
Role
alias
Source
HERB_v2
Preferred
No
Name
Nepetalactone cis-trans-form
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z,E-NEPETALACTONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z,E-NEPETALACTONE
Role
alias
Source
HERB_v2
Preferred
No
Name
cis-trans-Nepetalactone
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,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one(4aS,7S,7aR)-Nepetalactone21651-62-74a4aalpha,7alpha,7aalpha-Nepetalactone4a|A,7|A,7a|A-NepetalactoneA,7A,7aA-NepetalactoneNEPETALACTONNepetalactone cis-trans-formZ,E-NEPETALACTONEcis-trans-Nepetalactone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN020897
Npass
NPC94989
Tcmid
15476
Pub Chem
161367
Tcmbank
TCMBANKIN056756
Etcm Ingredient
cis-Nepetalactone
Itcmdb Generated
ITX-INGREDIENT-6E7BC804B2DEITX-INGREDIENT-D4502B0A894E
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
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
53.2356
Energy
43.71
Sc 3 C
5
Sc 3 P
26
Smiles
[C@@]12([H])[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C1([H])[H])C(=O)OC([H])=C2C([H])([H])[H]
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
Alog P Mr
45.754
Chi 3 Ch
0
Dipole X
-0.18729
Dipole Y
0.60435
Dipole Z
0.53642
Iac Mean
1.29573
In Ch Ikey
ZDKZHVNKFOXMND-NBEYISGCSA-N
Is Chiral
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
0.79042
Jurs Rncg
0.34337
Jurs Rncs
7.28468
Jurs Rpcg
0.72328
Jurs Rpcs
5.06608
Jurs Rpsa
0.20957
Jurs Sasa
318.704
Jurs Tasa
251.912
Jurs Tpsa
66.7918
Num Atoms
12
Num Bonds
13
Num Rings
2
Shadow Xy
46.2778
Shadow Xz
31.8742
Shadow Yz
24.1065
Shadow Nu
1.92663
Tcm Name2
JIA JING JIE
V Adj Equ
98.1059
V Adj Mag
122.211
Mol2 Path
/TCM_database/2003_3d_all/6248.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
0.8295
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
-213.398
Jurs Dpsa 3
30.363
Jurs Fnsa 1
0.83479
Jurs Fnsa 2
-0.69517
Jurs Fnsa 3
-0.08219
Jurs Fpsa 1
0.1652
Jurs Fpsa 2
0.06151
Jurs Fpsa 3
0.01308
Jurs Pnsa 1
266.051
Jurs Pnsa 2
-221.552
Jurs Pnsa 3
-26.194
Jurs Ppsa 1
52.6527
Jurs Ppsa 3
4.16902
Jurs Wnsa 1
84.7914
Jurs Wnsa 2
-70.6093
Jurs Wnsa 3
-8.34812
Jurs Wpsa 1
16.7806
Jurs Wpsa 3
1.32868
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
1.63662
Shadow Xyfrac
0.65709
Shadow Xzfrac
0.66916
Shadow Yzfrac
0.65945
Strain Energy
11.3
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
9.57969
Shadow Ylength
7.35179
Shadow Zlength
4.97225
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CC[C@H]2[C@@H]1C(=O)OC=C2C
Molecular Savol
287.87
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
21651-62-7Nepetalactone cis-trans-formcis-trans-Nepetalactone(+)-cis,trans-Nepetalactone(4aS,7S,7aR)-NepetalactoneNEPETALACTON4aalpha,7alpha,7aalpha-Nepetalactone(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one4a|A,7|A,7a|A-NepetalactoneZ,E-NEPETALACTONE
Minimized Energy
32.41
Molecular Weight
166.100
Molecular Volume
142
Molecular Weight
166.217
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)
0.096
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