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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12334
- Core Entity Id
- 16879
- Source Entity Count
- 1
- Preferred Name
- Beta-cadinene
- Name En
- Pubchem Id
- 10657
- Smiles Canonical
- CC1=CC[C@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C1
- Molecular Formula
- C15H24
- Molecular Weight
- 204.3570
- Inchikey
- USDOQCCMRDNVAH-KKUMJFAQSA-N
- Inchi
- InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
- Isomeric Smiles
- CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5811
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5480
- Polar Surface Area
- 0.0000
- Molecular Volume
- 200.6500
- Alogp
- 4.7440
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Beta-Cadinene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Beta-cadinene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Beta-cadinene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
beta-cadinene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
当归
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Angelica sinensis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-.beta.-Cadinene
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Cadinene
Role
alias
Source
HERB_v2
Preferred
No
Name
523-47-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
523-47-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Cadina-3,9-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cadina-3,9-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cadine-3,9-diene
Role
alias
Source
HERB_v2
Preferred
No
Name
Cadine-3,9-diene
Role
alias
Source
itcmdb_public
Preferred
No
Name
NCI-C56008
Role
alias
Source
HERB_v2
Preferred
No
Name
NCI-C56008
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z07LA0GY4J
Role
alias
Source
HERB_v2
Preferred
No
Name
Z07LA0GY4J
Role
alias
Source
itcmdb_public
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.补血药 (6-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
欧洲刺柏
Role
TCM_name
Source
TCMBank
Preferred
No
Name
OU ZHOU CI BAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Juniper
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
当归Angelica sinensis(-)-.beta.-Cadinene.beta.-Cadinene523-47-7Cadina-3,9-dieneCadine-3,9-dieneNCI-C56008Z07LA0GY4J13.补虚药(60-62)tonifying and replenishing medicinal3.补血药 (6-7)blood-tonifying medicinal欧洲刺柏OU ZHOU CI BAICommon Juniper
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017997
Npass
NPC305327
Tcmid
27359285040454
Sym Map
SMIT14546SMIT19042
Tcm Id
6314
Pub Chem
10657
Tcmbank
TCMBANKIN017691TCMBANKIN055294
Itcmdb Generated
ITX-INGREDIENT-E55E4D6E40D6ITX-INGREDIENT-A21D4F01EF5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24022
Jx
2.24168
Jy
2.24168
Bic
0.77704
Cic
0.66666
Phi
3.04117
Sic
0.82936
Log D
4.744
Sc 0
15
Sc 1
16
Sc 2
23
Type
Other ingredients
Alog P
4.744
Chi 0
10.9996
Chi 1
7.09222
Chi 2
6.70843
In Ch I
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-6,10,13-15H,7-9H2,1-4H3/t13-,14-,15-/m0/s1
Mol Wt
204.357
Pmi X
99.1666
Energy
9.06
Sc 3 C
6
Sc 3 P
30
Smiles
[C@@]1([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])C(C([H])([H])[H])=C([H])C2([H])[H])[C@]2([H])C(C([H])([H])[H])=C([H])C1([H])[H]
Zagreb
78
37 Flag
37
Chi 3 C
1.26595
Chi 3 P
5.30976
Chi V 0
10.5854
Chi V 1
6.41552
Chi V 2
5.85236
C Count
15
Kappa 1
11.4844
Kappa 2
4.47258
Kappa 3
2.24
Mol Log P
4.581100000000004
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1
Alog P Mr
68.598
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.96123
In Ch Ikey
USDOQCCMRDNVAH-KKUMJFAQSA-N
Is Chiral
0
Suppress
0
Tcm Name
当归
Admet Bbb
1.312
Chi V 3 C
1.09414
Chi V 3 P
4.49785
Es Sum D O
0
Es Sum T N
0
E Adj Equ
173.925
E Adj Mag
254.084
Hba Count
0
Hbd Count
0
Iac Total
37.4882
Jurs Rasa
1
Jurs Rncg
0.11522
Jurs Rncs
3.25608
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
385.959
Jurs Tasa
385.959
Jurs Tpsa
0
Num Atoms
15
Num Bonds
16
Num Rings
2
Shadow Xy
64.3061
Shadow Xz
32.9264
Shadow Yz
30.8817
Shadow Nu
2.5099
Tcm Name2
OU ZHOU CI BAI
V Adj Equ
132.757
V Adj Mag
160
Mol2 Path
/TCM_database/13.补虚药(60-62)/3.补血药 (6-7)/当归/structure/3D/beta-cadinene.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
0
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
10.9801
Kappa 2 Am
4.15457
Kappa 3 Am
2.04417
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
4.959
Es Sum Dss C
3.275
Es Sum S Ch3
9.428
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-385.959
Jurs Dpsa 3
20.1759
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.73727
Jurs Fnsa 3
-0.05228
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
385.959
Jurs Pnsa 2
-284.555
Jurs Pnsa 3
-20.1759
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
148.964
Jurs Wnsa 2
-109.827
Jurs Wnsa 3
-7.78708
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Angelica sinensis
Level1 Name
13.补虚药(60-62)
Level2 Name
3.补血药 (6-7)
Admet Psa 2 D
0
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
3.957
Es Sum Ss Nh2
0
Es Sum Sss Ch
3.545
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
4.744
Admet Ext Ppb
1.4883
Drug Likeness
0.548
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
2
Es Count S Ch3
4
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
0
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
11
Organic Count
15
Rad Of Gyration
1.86111
Shadow Xyfrac
0.63775
Shadow Xzfrac
0.76648
Shadow Yzfrac
0.7687
Strain Energy
1.01
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
204.188
Molecular Sasa
415.184
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3836
Shadow Ylength
9.71065
Shadow Zlength
4.13706
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
blood-tonifying medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC[C@@H]2[C@@H](C1)[C@@H](CC=C2C)C(C)C
Molecular Savol
353.809
Num Atom Classes
14
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.459923
Admet Solubility
-5.543
Canonical Smiles
CC1=CCC2C(C1)C(CC=C2C)C(C)C
Herb Alias Names
Cadina-3,9-diene523-47-7Cadine-3,9-dieneNCI-C56008.beta.-Cadinene(-)-beta-Cadinene(-)-.beta.-Cadinene.beta.-Cadinene, (-)-Z07LA0GY4J
Minimized Energy
8.05
Molecular Volume
200.65
Molecular Weight
204.351
Num Macro Chains
0
Molecular Formula
C15H24
Molecular Formula
C15H24
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
15
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.979
Admet Ext Hepatotoxic
-6.30681
Admet Unknown Alog P98
0
Molecular Surface Area
242.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
8.70589
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.0009
Admet Ext Ppb Applicability#Mdpvalue
0.999186
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
8.06629
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.022099
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.867943