Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10409
- Core Entity Id
- 14731
- Source Entity Count
- 1
- Preferred Name
- Alpha-naginatene
- Name En
- Pubchem Id
- 84825
- Smiles Canonical
- CC1=C(OC=C1)CC=C(C)C
- Molecular Formula
- C10H14O
- Molecular Weight
- 150.2210
- Inchikey
- UTSGPHXOHJSDBC-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
- Isomeric Smiles
- CC1=C(OC=C1)CC=C(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0967
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5900
- Polar Surface Area
- 13.1400
- Molecular Volume
- 140.2800
- Alogp
- 3.1460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alpha-naginatene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alpha-naginatene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alpha-Naginatene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
alpha-naginatene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran
Role
alias
Source
HERB_v2
Preferred
No
Name
(methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
.alpha.-Naginatene
Role
alias
Source
HERB_v2
Preferred
No
Name
.alpha.-Naginatene
Role
alias
Source
itcmdb_public
Preferred
No
Name
15186-51-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
15186-51-3
Role
alias
Source
HERB_v2
Preferred
No
Name
3-methyl-2-(3-methylbut-2-enyl)furan
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-2-(3-methylbut-2-enyl)furan
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 3-methyl-2-(3-methyl-2-buten-1-yl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furan, 3-methyl-2-(3-methyl-2-butenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Furan, 3-methyl-2-(3-methyl-2-butenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
PNC9VDU98G
Role
alias
Source
itcmdb_public
Preferred
No
Name
PNC9VDU98G
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-PNC9VDU98G
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-PNC9VDU98G
Role
alias
Source
HERB_v2
Preferred
No
Name
rosefuran
Role
alias
Source
HERB_v2
Preferred
No
Name
rosefuran
Role
alias
Source
itcmdb_public
Preferred
No
Name
α-naginatene
Role
alias
Source
TCMBank
Preferred
No
Name
Rosefuran
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rose furan
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum bungeanum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
17.温里药(11-13)
Role
level1_name
Source
TCMBank
Preferred
No
Name
interior-warming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuran.alpha.-Naginatene15186-51-33-methyl-2-(3-methylbut-2-enyl)furanFuran, 3-methyl-2-(3-methyl-2-buten-1-yl)-Furan, 3-methyl-2-(3-methyl-2-butenyl)-PNC9VDU98GUNII-PNC9VDU98Grosefuranα-naginatenerose furan花椒Zanthoxylum bungeanumPricklyash peel17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015616
Npass
NPC192762
Tcmid
1523125444
Pub Chem
84825
Tcmbank
TCMBANKIN037887TCMBANKIN012780
Etcm Ingredient
alpha-Naginatenerose furan
Itcmdb Generated
ITX-INGREDIENT-8C839B5B2AF8ITX-INGREDIENT-A6B01CD9C82AITX-INGREDIENT-A84A7EEC48A2
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.84535
Jx
2.58592
Jy
2.66773
Bic
0.73752
Cic
0.61408
Phi
2.5263
Sic
0.82249
Log D
3.146
Sc 0
11
Sc 1
11
Sc 2
14
Alog P
3.146
Chi 0
8.26758
Chi 1
5.19837
Chi 2
4.63946
In Ch I
InChI=1S/C10H14O/c1-8(2)4-5-10-9(3)6-7-11-10/h4,6-7H,5H2,1-3H3
Mol Wt
150.221
Pmi X
27.505
Energy
22.84
Sc 3 C
3
Sc 3 P
15
Smiles
CC1=C(OC=C1)CC=C(C)C
Zagreb
50
37 Flag
37
Chi 3 C
0.81061
Chi 3 P
3.15392
Chi V 0
7.3474
Chi V 1
3.86231
Chi V 2
3.01238
C Count
10
Kappa 1
9.0909
Kappa 2
4.13265
Kappa 3
2.84444
Mol Log P
3.096720000000001
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
47.681
Chi 3 Ch
0
Dipole X
0.12918
Dipole Y
1.44403
Dipole Z
-0.00013
Iac Mean
1.18296
In Ch Ikey
UTSGPHXOHJSDBC-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
花椒
Admet Bbb
0.62
Chi V 3 C
0.50518
Chi V 3 P
1.66387
Es Sum D O
0
Es Sum T N
0
E Adj Equ
94.4347
E Adj Mag
134.606
Hba Count
1
Hbd Count
0
Iac Total
29.5741
Jurs Rasa
0.94837
Jurs Rncg
0.48565
Jurs Rncs
8.32578
Jurs Rpcg
0.52591
Jurs Rpcs
3.42957
Jurs Rpsa
0.05162
Jurs Sasa
332.094
Jurs Tasa
314.95
Jurs Tpsa
17.1434
Num Atoms
11
Num Bonds
11
Num Rings
1
Shadow Xy
49.0985
Shadow Xz
28.8632
Shadow Yz
18.7022
Shadow Nu
3.03968
Tcm Name2
Zanthoxylum bungeanum
V Adj Equ
82.7686
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/6132.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.4498
Es Sum Aa N
0
Es Sum Aa O
5.27
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
8.1198
Kappa 2 Am
3.42242
Kappa 3 Am
2.26143
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
3.733
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.313
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.172
Es Sum Dss C
1.334
Es Sum S Ch3
6.258
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-199.737
Jurs Dpsa 3
19.0016
Jurs Fnsa 1
0.80072
Jurs Fnsa 2
-0.53063
Jurs Fnsa 3
-0.04943
Jurs Fpsa 1
0.19927
Jurs Fpsa 2
0.02472
Jurs Fpsa 3
0.00779
Jurs Pnsa 1
265.915
Jurs Pnsa 2
-176.219
Jurs Pnsa 3
-16.4131
Jurs Ppsa 1
66.1782
Jurs Ppsa 3
2.58847
Jurs Wnsa 1
88.3088
Jurs Wnsa 2
-58.5211
Jurs Wnsa 3
-5.4507
Jurs Wpsa 1
21.9773
Jurs Wpsa 3
0.85961
Num Pi Bonds
0
Tcm Name En
Pricklyash peel
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
12.554
Es Count Aa N
0
Es Count Aa O
1
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
0.917
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
0
Admet Alog P98
3.146
Admet Ext Ppb
-1.29117
Drug Likeness
0.59
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
1
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
14
Num Ring Bonds
5
Organic Count
11
Rad Of Gyration
2.0479
Shadow Xyfrac
0.67307
Shadow Xzfrac
0.82051
Shadow Yzfrac
0.77932
Strain Energy
5.51
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
150.104
Molecular Sasa
350.123
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.3406
Shadow Ylength
7.05439
Shadow Zlength
3.40185
Level1 Name En
interior-warming medicinal
Admet Bbb Level
1
Isomeric Smiles
CC1=C(OC=C1)CC=C(C)C
Molecular Savol
304.264
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.47904
Admet Solubility
-3.505
Canonical Smiles
CC1=C(OC=C1)CC=C(C)C
Herb Alias Names
rosefuran15186-51-33-methyl-2-(3-methylbut-2-enyl)furanFuran, 3-methyl-2-(3-methyl-2-butenyl)-3-Methyl-2-(3-methylbut-2-enyl)-furan.alpha.-NaginatenePNC9VDU98GFuran, 3-methyl-2-(3-methyl-2-buten-1-yl)-(methylbutenyl)-methylfuran,2-(3-methyl-2-butenyl)-3-methylfuranUNII-PNC9VDU98G
Minimized Energy
17.33
Molecular Weight
150.100
Molecular Volume
140.28
Molecular Weight
150.218
Num Macro Chains
0
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Molecular Formula
C10H14O
Num Rotatable Bonds
2
Num Aromatic Bonds
5
Num Aromatic Rings
1
Num Explicit Atoms
11
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
2
Molecular Polar Sasa
33.3901
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.105
Admet Ext Hepatotoxic
-2.16404
Admet Unknown Alog P98
0
Molecular Surface Area
190.95
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
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
13.14
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.095
Admet Ext Ppb Applicability#Md
10.5207
Fda Maximum Daily Dose (Fdamdd)
0.025
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
11.4987
Admet Ext Ppb Applicability#Mdpvalue
0.726285
Molecular Fractional Polar Surface Area
0.068
Admet Ext Hepatotoxic Applicability#Md
13.9291
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.008409
Admet Ext Hepatotoxic Applicability#Mdpvalue
0
Quantitative Estimate Of Drug Likeness（Qed）
0.590