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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36273
- Core Entity Id
- 43512
- Source Entity Count
- 1
- Preferred Name
- Valerianine
- Name En
- Pubchem Id
- 442555
- Smiles Canonical
- CC1CCC2=C1C=NC=C2COC
- Molecular Formula
- C11H15NO
- Molecular Weight
- 177.2470
- Inchikey
- ZRJLCVQCZVXUFB-QMMMGPOBSA-N
- Inchi
- InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
- Isomeric Smiles
- C[C@H]1CCC2=C1C=NC=C2COC
- Cas Id
- 23-58-9
- Ob Score
- Mol Logp
- 2.2777
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6910
- Polar Surface Area
- 22.1200
- Molecular Volume
- 160.5200
- Alogp
- 1.7920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Valerianine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Valerianine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valerianine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
valerianine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Role
alias
Source
HERB_v2
Preferred
No
Name
(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
Role
alias
Source
itcmdb_public
Preferred
No
Name
30634-66-3
Role
alias
Source
HERB_v2
Preferred
No
Name
30634-66-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1L9D2N
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L9D2N
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09991
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09991
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9922
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9922
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50952904
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50952904
Role
alias
Source
HERB_v2
Preferred
No
Name
VZV3V7T7GA
Role
alias
Source
HERB_v2
Preferred
No
Name
VZV3V7T7GA
Role
alias
Source
itcmdb_public
Preferred
No
Name
valerianin
Role
alias
Source
HERB_v2
Preferred
No
Name
valerianin
Role
alias
Source
itcmdb_public
Preferred
No
Name
缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine30634-66-3AC1L9D2NC09991CHEBI:9922DTXSID50952904VZV3V7T7GAvalerianin缬草XIE CAOCommon Valeriana
Cross References
Trusted external identifiers retained for this final record.
Cas
23-58-9
Herb
HBIN047707
Npass
NPC188521
Tcmid
22303
Tcm Id
9854
Pub Chem
442555
Tcmbank
TCMBANKIN016859TCMBANKIN054849
Etcm Ingredient
Valerianine
Itcmdb Generated
ITX-INGREDIENT-26BE1267CE23ITX-INGREDIENT-6B12DE4735E4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.39274
Jx
2.33155
Jy
2.40105
Bic
0.83003
Cic
0.30769
Phi
2.31634
Sic
0.91684
Log D
1.796
Sc 0
13
Sc 1
14
Sc 2
19
Alog P
1.792
Chi 0
9.25914
Chi 1
6.32569
Chi 2
5.362
In Ch I
InChI=1S/C11H15NO/c1-8-3-4-10-9(7-13-2)5-12-6-11(8)10/h5-6,8H,3-4,7H2,1-2H3/t8-/m0/s1
Mol Wt
177.247
Pmi X
42.663
Cas Id
23-58-9
Energy
29
Sc 3 C
4
Sc 3 P
26
Smiles
CC1CCC2=C1C=NC=C2COC
Zagreb
66
Chi 3 C
0.67453
Chi 3 P
4.61352
Chi V 0
8.20883
Chi V 1
4.77205
Chi V 2
3.73913
Kappa 1
9.55102
Kappa 2
4.02216
Kappa 3
1.77514
Mol Log P
2.2777
Sc 3 Ch
0
Alog P Mr
52.897
Chi 3 Ch
0
Dipole X
-1.30301
Dipole Y
0.12213
Dipole Z
-0.16736
Iac Mean
1.35531
In Ch Ikey
ZRJLCVQCZVXUFB-QMMMGPOBSA-N
Is Chiral
0
Tcm Name
缬草
Admet Bbb
0.08
Chi V 3 C
0.4779
Chi V 3 P
2.83818
Es Sum D O
0
Es Sum T N
0
E Adj Equ
139.065
E Adj Mag
199.421
Hba Count
2
Hbd Count
0
Iac Total
37.9488
Jurs Rasa
0.88783
Jurs Rncg
0.44809
Jurs Rncs
6.43361
Jurs Rpcg
0.42444
Jurs Rpcs
9.8415
Jurs Rpsa
0.11216
Jurs Sasa
342.498
Jurs Tasa
304.081
Jurs Tpsa
38.4166
Num Atoms
13
Num Bonds
14
Num Rings
2
Shadow Xy
53.2155
Shadow Xz
35.3898
Shadow Yz
22.4195
Shadow Nu
2.93013
Tcm Name2
XIE CAO
V Adj Equ
109.466
V Adj Mag
134.606
Mol2 Path
/TCM_database/2003_3d_all/8792.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.31937
Es Sum Aa N
4.245
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
5.148
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
8.69694
Kappa 2 Am
3.46241
Kappa 3 Am
1.46237
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.937
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
4.169
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.001
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-39.6242
Jurs Dpsa 3
24.1446
Jurs Fnsa 1
0.55784
Jurs Fnsa 2
-0.47291
Jurs Fnsa 3
-0.05281
Jurs Fpsa 1
0.44215
Jurs Fpsa 2
0.07612
Jurs Fpsa 3
0.01768
Jurs Pnsa 1
191.061
Jurs Pnsa 2
-161.968
Jurs Pnsa 3
-18.087
Jurs Ppsa 1
151.437
Jurs Ppsa 3
6.0576
Jurs Wnsa 1
65.4381
Jurs Wnsa 2
-55.4738
Jurs Wnsa 3
-6.19476
Jurs Wpsa 1
51.8668
Jurs Wpsa 3
2.07471
Num Pi Bonds
0
Tcm Name En
Common Valeriana
Admet Psa 2 D
20.191
Es Count Aa N
1
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
3.151
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.679
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
1.792
Admet Ext Ppb
-3.09311
Drug Likeness
0.691
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
15
Num Ring Bonds
10
Organic Count
13
Rad Of Gyration
1.84534
Shadow Xyfrac
0.60704
Shadow Xzfrac
0.74495
Shadow Yzfrac
0.74937
Strain Energy
15.77
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
177.115
Molecular Sasa
369.697
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.7982
Shadow Ylength
7.43016
Shadow Zlength
4.02651
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1CCC2=C1C=NC=C2COC
Molecular Savol
320.899
Num Atom Classes
13
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.21239
Admet Solubility
-2.65
Canonical Smiles
CC1CCC2=C1C=NC=C2COC
Herb Alias Names
(7S)-4-(methoxymethyl)-7-methyl-6,7-dihydro-5H-cyclopenta[c]pyridineC0999130634-66-3valerianin(7S)-4-(METHOXYMETHYL)-7-METHYL-6,7-DIHYDRO-5H-CYCLOPENTA(C)PYRIDINEAC1L9D2NVZV3V7T7GACHEBI:9922DTXSID50952904
Minimized Energy
13.23
Molecular Weight
177.120
Molecular Volume
160.52
Molecular Weight
177.24 g/mol
Num Macro Chains
0
Molecular Formula
C11H15NO
Molecular Formula
C11H15NO
Molecular Formula
C11H15NO
Num Rotatable Bonds
2
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
13
Num Explicit Bonds
14
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
36.9077
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.978
Admet Ext Hepatotoxic
-4.13319
Admet Unknown Alog P98
0
Molecular Surface Area
201.9
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
22.12
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.099
Admet Ext Ppb Applicability#Md
11.8281
Fda Maximum Daily Dose (Fdamdd)
0.945
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.0863
Admet Ext Ppb Applicability#Mdpvalue
0.136398
Molecular Fractional Polar Surface Area
0.109
Admet Ext Hepatotoxic Applicability#Md
12.4737
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000021
Quantitative Estimate Of Drug Likeness（Qed）
0.691