Relationship Network
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Herb: 6Ingredient: 1Reference: 1Target: 12Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7308
- Core Entity Id
- 11305
- Source Entity Count
- 1
- Preferred Name
- 64130-69-4
- Name En
- Pubchem Id
- 6440940
- Smiles Canonical
- CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O
- Molecular Formula
- C15H22O2
- Molecular Weight
- 234.3390
- Inchikey
- FEBNTWHYQKGEIQ-SUKRRCERSA-N
- Inchi
- InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
- Cas Id
- 64130-69-4
- Ob Score
- 45.6580
- Mol Logp
- 3.7899
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5830
- Polar Surface Area
- 37.2900
- Molecular Volume
- 217.4600
- Alogp
- 4.0830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
64130-69-4
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Valerenic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
64130-69-4
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
64130-69-4
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
64130-69-4
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
64130-69-4
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
64130-69-4
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Valerenic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Valerenic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Valerenic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Valerenic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Valerenic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
阔叶缬草;长序缬草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
KUO YE XIE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Broadleaf Common Valeriana;Hardwick Valeriana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-valerenic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-valerenic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
34NDB285PM
Role
alias
Source
HERB_v2
Preferred
No
Name
34NDB285PM
Role
alias
Source
itcmdb_public
Preferred
No
Name
3569-10-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
3569-10-6
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9921
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9921
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6014089
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXCID6014089
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID8034089
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID8034089
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPR0103460001
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL400489
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-34NDB285PM
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-34NDB285PM
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Valerenic Acid阔叶缬草;长序缬草KUO YE XIE CAOBroadleaf Common Valeriana;Hardwick Valeriana(-)-valerenic acid(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid34NDB285PM3569-10-6CHEBI:9921DTXCID6014089DTXSID8034089LMPR0103460001SCHEMBL400489UNII-34NDB285PM
Cross References
Trusted external identifiers retained for this final record.
Cas
64130-69-4
Herb
HBIN012021HBIN047697
Npass
NPC227730NPC81907
Tcmid
222983218737476
Tcmsp
MOL010519
Sym Map
SMIT11555SMIT19538
Tcm Id
237
Pub Chem
6440940
Tcmbank
TCMBANKIN054856TCMBANKIN060454
Etcm Ingredient
64130-69-4Valerenic acid
Itcmdb Generated
ITX-INGREDIENT-019F3235A93EITX-INGREDIENT-21E49D534089ITX-INGREDIENT-B3A3A43D962E
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.41041
Jx
2.24681
Jy
2.2785
Bic
0.77645
Cic
0.67704
Phi
3.52614
Sic
0.83436
Log D
2.62
Sc 0
17
Sc 1
18
Sc 2
26
Type
Other ingredients
Alog P
4.083
Chi 0
12.577
Chi 1
8.0029
Chi 2
7.56755
In Ch I
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1
Mol Wt
234.339
Pmi X
92.7363
Cas Id
64130-69-4
Energy
35.88
Sc 3 C
7
Sc 3 P
34
Smiles
CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O[C@]12([H])C(=C(C([H])([H])[H])C([H])([H])C1([H])[H])[C@]([H])(\C([H])=C(\C([H])([H])[H])/C(O[H])=O)C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H]
Zagreb
88
Chi 3 C
1.4543
Chi 3 P
6.18743
Chi V 0
10.9933
Chi V 1
6.61607
Chi V 2
5.69679
Kappa 1
13.4321
Kappa 2
5.32544
Kappa 3
2.7128
Mol Log P
3.789900000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
70.048
Chi 3 Ch
0
Dipole X
1.91212
Dipole Y
3.86345
Dipole Z
-0.53955
Iac Mean
1.21589
In Ch Ikey
FEBNTWHYQKGEIQ-SUKRRCERSA-N
Is Chiral
0
Ob Score
45.65845.6583276245.658328
Suppress
0
Tcm Name
阔叶缬草;长序缬草
Admet Bbb
0.505
Chi V 3 C
0.92149
Chi V 3 P
4.5305
Es Sum D O
10.926
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
1
Hbd Count
0
Iac Total
47.4198
Jurs Rasa
0.79088
Jurs Rncg
0.2846
Jurs Rncs
13.3565
Jurs Rpcg
0.94113
Jurs Rpcs
8.18308
Jurs Rpsa
0.20911
Jurs Sasa
418.687
Jurs Tasa
331.132
Jurs Tpsa
87.5545
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
67.6063
Shadow Xz
39.2215
Shadow Yz
32.3778
Shadow Nu
2.29117
Tcm Name2
KUO YE XIE CAO
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/8787.mol2
Reference
6, 658, 660, 5508
Chi V 3 Ch
0
Dipole Mag
4.34437
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
8.986
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.5639
Kappa 2 Am
4.77117
Kappa 3 Am
2.36892
Num Hdonors
1
Num Chains
5
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
1.977
Es Sum Dss C
2.789
Es Sum S Ch3
6.275
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-391.636
Jurs Dpsa 3
40.5666
Jurs Fnsa 1
0.96769
Jurs Fnsa 2
-1.11572
Jurs Fnsa 3
-0.09076
Jurs Fpsa 1
0.0323
Jurs Fpsa 2
0.00979
Jurs Fpsa 3
0.00613
Jurs Pnsa 1
405.161
Jurs Pnsa 2
-467.135
Jurs Pnsa 3
-37.9995
Jurs Ppsa 1
13.5255
Jurs Ppsa 3
2.56717
Jurs Wnsa 1
169.636
Jurs Wnsa 2
-195.583
Jurs Wnsa 3
-15.9099
Jurs Wpsa 1
5.66293
Jurs Wpsa 3
1.07484
Num Pi Bonds
0
Tcm Name En
Broadleaf Common Valeriana;Hardwick Valeriana
Admet Psa 2 D
38.116
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
4.837
Es Sum Ss Nh2
0
Es Sum Sss Ch
1.873
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
4.083
Admet Ext Ppb
3.23852
Drug Likeness
0.583
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
4
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
22
Num Ring Bonds
10
Organic Count
17
Rad Of Gyration
2.35243
Shadow Xyfrac
0.63755
Shadow Xzfrac
0.70175
Shadow Yzfrac
0.69957
Strain Energy
6.43
Es Count Ss Ch2
4
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
234.162
Molecular Sasa
432.855
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.3161
Shadow Ylength
9.37073
Shadow Zlength
4.93901
Admet Bbb Level
1
Isomeric Smiles
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O
Molecular Savol
372.012
Molecule Weight
234.37
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.14275
Admet Solubility
-4.456
Canonical Smiles
CC1CCC(C2=C(CCC12)C)C=C(C)C(=O)O
Herb Alias Names
Valerenic acid3569-10-6(-)-valerenic acidCHEBI:992134NDB285PMDTXSID8034089UNII-34NDB285PMDTXCID6014089(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylacrylic acid(2E)-3-[(4S,7R,7aR)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
Minimized Energy
29.45
Molecular Weight
234.160
Molecular Volume
217.46
Molecular Weight
234.33234.334
Num Macro Chains
0
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Molecular Formula
C15H22O2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.496
Admet Ext Hepatotoxic
-4.19247
Admet Unknown Alog P98
0
Molecular Surface Area
259.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.182
Admet Ext Ppb Applicability#Md
8.97247
Fda Maximum Daily Dose (Fdamdd)
0.1830.293
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
8.72689
Admet Ext Ppb Applicability#Mdpvalue
0.997116
Molecular Fractional Polar Surface Area
0.143
Admet Ext Hepatotoxic Applicability#Md
10.1645
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.496388
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.062252
Quantitative Estimate Of Drug Likeness（Qed）
0.738