Relationship Network
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Herb: 1Ingredient: 1Target: 9Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23742
- Core Entity Id
- 29576
- Source Entity Count
- 1
- Preferred Name
- Kawain
- Name En
- Pubchem Id
- 5281565
- Smiles Canonical
- COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1
- Molecular Formula
- C14H14O3
- Molecular Weight
- 230.2630
- Inchikey
- XEAQIWGXBXCYFX-GUOLPTJISA-N
- Inchi
- InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
- Isomeric Smiles
- COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 2.5456
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7480
- Polar Surface Area
- 35.5300
- Molecular Volume
- 190.3600
- Alogp
- 2.2180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(+)-kawain
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(+)-kawain
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Kawain
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kawain
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
胡椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Piper nigrum
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(R)-(+)-Kavain
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(+)-Kavain
Role
alias
Source
HERB_v2
Preferred
No
Name
500-64-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
500-64-1
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Kawain
Role
alias
Source
HERB_v2
Preferred
No
Name
D-Kawain
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5033595
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID5033595
Role
alias
Source
HERB_v2
Preferred
No
Name
Gonosan
Role
alias
Source
itcmdb_public
Preferred
No
Name
Gonosan
Role
alias
Source
HERB_v2
Preferred
No
Name
Kavain, dl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Kavain, dl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Kawaih
Role
alias
Source
HERB_v2
Preferred
No
Name
Kawaih
Role
alias
Source
itcmdb_public
Preferred
No
Name
kavain
Role
alias
Source
HERB_v2
Preferred
No
Name
kavain
Role
alias
Source
itcmdb_public
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.
(+)-kawain胡椒Piper nigrum(R)-(+)-Kavain500-64-1D-KawainDTXSID5033595GonosanKavain, dl-Kawaihkavain17.温里药(11-13)interior-warming medicinal
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032119
Npass
NPC286608
Tcmid
1218031399
Tcm Id
16812
Pub Chem
5281565
Tcmbank
TCMBANKIN033546TCMBANKIN040367
Etcm Ingredient
(+)-kawain
Itcmdb Generated
ITX-INGREDIENT-A34D8B2346CCITX-INGREDIENT-D59CD9073499
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
1.96644
Jy
2.05369
Bic
0.77917
Cic
0.51499
Phi
3.85399
Sic
0.874
Log D
2.218
Sc 0
17
Sc 1
18
Sc 2
23
Alog P
2.218
Chi 0
12.0876
Chi 1
8.27518
Chi 2
7.03396
In Ch I
InChI=1S/C14H14O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-8,10,12H,9H2,1H3/b8-7+/t12-/m0/s1
Mol Wt
230.263
Pmi X
72.9795
Energy
22.34
Sc 3 C
4
Sc 3 P
27
Smiles
c1([H])c([H])c(\C([H])=C([H])\[C@@]2([H])C([H])([H])C(OC([H])([H])[H])=C([H])C(=O)O2)c([H])c([H])c1[H]
Zagreb
82
37 Flag
37
Chi 3 C
0.90104
Chi 3 P
5.42332
Chi V 0
9.628
Chi V 1
5.4615
Chi V 2
3.76403
C Count
14
Kappa 1
13.4321
Kappa 2
6.80529
Kappa 3
4.30178
Mol Log P
2.5456
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
67.163
Chi 3 Ch
0
Dipole X
-3.88494
Dipole Y
-4.83264
Dipole Z
0.18836
Iac Mean
1.36191
In Ch Ikey
XEAQIWGXBXCYFX-GUOLPTJISA-N
Is Chiral
0
Tcm Name
胡椒
Admet Bbb
-0.025
Chi V 3 C
0.32389
Chi V 3 P
2.51382
Es Sum D O
11.241
Es Sum T N
0
E Adj Equ
190.962
E Adj Mag
254.084
Hba Count
3
Hbd Count
0
Iac Total
42.2193
Jurs Rasa
0.78277
Jurs Rncg
0.26151
Jurs Rncs
6.16449
Jurs Rpcg
0.52942
Jurs Rpcs
4.47542
Jurs Rpsa
0.21722
Jurs Sasa
428.579
Jurs Tasa
335.48
Jurs Tpsa
93.0989
Num Atoms
17
Num Bonds
18
Num Rings
2
Shadow Xy
68.3518
Shadow Xz
39.8725
Shadow Yz
26.4811
Shadow Nu
3.21568
V Adj Equ
156.739
V Adj Mag
186.117
Mol2 Path
/TCM_database/17.温里药(11-13)/胡椒/structure/(+)-kawain.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
6.20343
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
10.228
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.766
Kappa 2 Am
5.5684
Kappa 3 Am
3.37472
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
9.881
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.08
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
5.197
Es Sum Dss C
0.305
Es Sum S Ch3
1.557
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-153.239
Jurs Dpsa 3
44.693
Jurs Fnsa 1
0.67877
Jurs Fnsa 2
-0.91715
Jurs Fnsa 3
-0.08556
Jurs Fpsa 1
0.32122
Jurs Fpsa 2
0.17486
Jurs Fpsa 3
0.01872
Jurs Pnsa 1
290.909
Jurs Pnsa 2
-393.071
Jurs Pnsa 3
-36.6676
Jurs Ppsa 1
137.67
Jurs Ppsa 3
8.02535
Jurs Wnsa 1
124.677
Jurs Wnsa 2
-168.462
Jurs Wnsa 3
-15.715
Jurs Wpsa 1
59.0024
Jurs Wpsa 3
3.43949
Num Pi Bonds
0
Tcm Name En
Piper nigrum
Level1 Name
17.温里药(11-13)
Admet Psa 2 D
35.16
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.588
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.248
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
2.218
Admet Ext Ppb
2.32451
Drug Likeness
0.748
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
1
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
3
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
12
Organic Count
17
Rad Of Gyration
3.43132
Shadow Xyfrac
0.58013
Shadow Xzfrac
0.74675
Shadow Yzfrac
0.72275
Strain Energy
19.77
Es Count Ss Ch2
1
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
230.094
Molecular Sasa
430.323
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.1034
Shadow Ylength
8.99159
Shadow Zlength
4.07484
Level1 Name En
interior-warming medicinal
Admet Bbb Level
2
Isomeric Smiles
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2
Molecular Savol
379.913
Num Atom Classes
15
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.40618
Admet Solubility
-3.119
Canonical Smiles
COC1=CC(=O)OC(C1)C=CC2=CC=CC=C2
Herb Alias Names
kavain500-64-1(+)-KavainGonosan(R)-(+)-KavainKavain, dl-KawaihD-KawainDTXSID5033595
Minimized Energy
2.57
Molecular Weight
230.090
Molecular Volume
190.36
Molecular Weight
230.259
Num Macro Chains
0
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Molecular Formula
C14H14O3
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
17
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
55.5519
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.495
Admet Ext Hepatotoxic
-9.88714
Admet Unknown Alog P98
0
Molecular Surface Area
240.34
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
3
Molecular Polar Surface Area
35.53
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.129
Admet Ext Ppb Applicability#Md
12.6318
Fda Maximum Daily Dose (Fdamdd)
0.886
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.4062
Admet Ext Ppb Applicability#Mdpvalue
0.018243
Molecular Fractional Polar Surface Area
0.147
Admet Ext Hepatotoxic Applicability#Md
12.2744
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000115
Admet Ext Hepatotoxic Applicability#Mdpvalue
5.1e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.748