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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11966
- Core Entity Id
- 16467
- Source Entity Count
- 1
- Preferred Name
- Baileyin
- Name En
- Pubchem Id
- 5281429
- Smiles Canonical
- CC1=CC(CC2(C(O2)CC3C(C1)OC(=O)C3=C)C)O
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- PRFWDFBVAWMKOR-BBWOBEDSSA-N
- Inchi
- InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1
- Isomeric Smiles
- C/C/1=C/[C@H](C[C@@]2([C@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7328
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3130
- Polar Surface Area
- 59.0600
- Molecular Volume
- 227.4000
- Alogp
- 1.4270
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baileyin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baileyin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baileyin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,3R,5R,7S,8Z,11S)-7-hydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,3R,5R,7S,8Z,11S)-7-hydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09349
Role
alias
Source
itcmdb_public
Preferred
No
Name
C09349
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2982
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:2982
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105907
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105907
Role
alias
Source
itcmdb_public
Preferred
No
Name
多边花白莱氏菊; 白莱氏菊; 多边白莱氏菊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DUO BIAN HUA BAI LAI SHI JU; BAI LAI SHI JU; DUO BIAN HUA BAI LAI SHI JU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Manyradiate Bailai’s Chrysanthemum*; Bailai’s Chrysanthemum; Manyradiate Bailai's Chrysanthemum*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,3R,5R,7S,8Z,11S)-7-hydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-oneC09349CHEBI:2982Q27105907多边花白莱氏菊; 白莱氏菊; 多边白莱氏菊DUO BIAN HUA BAI LAI SHI JU; BAI LAI SHI JU; DUO BIAN HUA BAI LAI SHI JUManyradiate Bailai’s Chrysanthemum*; Bailai’s Chrysanthemum; Manyradiate Bailai's Chrysanthemum*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017520
Tcmid
2109
Tcm Id
19609196106438
Pub Chem
5281429
Tcmbank
TCMBANKIN028416TCMBANKIN052096
Itcmdb Generated
ITX-INGREDIENT-78934946542F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.61634
Jx
1.8216
Jy
1.90313
Bic
0.78874
Cic
0.63157
Phi
2.92602
Sic
0.85132
Log D
1.427
Sc 0
19
Sc 1
21
Sc 2
33
Alog P
1.427
Chi 0
13.7841
Chi 1
8.88766
Chi 2
9.17268
In Ch I
InChI=1S/C15H20O4/c1-8-4-10(16)7-15(3)13(19-15)6-11-9(2)14(17)18-12(11)5-8/h4,10-13,16H,2,5-7H2,1,3H3/b8-4-/t10-,11-,12+,13-,15-/m1/s1
Mol Wt
264.321
Pmi X
152.015
Energy
99.31
Sc 3 C
11
Sc 3 P
41
Smiles
CC1=CC(CC2(C(O2)CC3C(C1)OC(=O)C3=C)C)O
Zagreb
108
Chi 3 C
2.25517
Chi 3 P
7.06832
Chi V 0
11.3871
Chi V 1
6.81832
Chi V 2
6.21896
Kappa 1
13.9592
Kappa 2
4.77685
Kappa 3
2.74122
Mol Log P
1.7328
Sc 3 Ch
1
Alog P Mr
70.331
Chi 3 Ch
0.20412
Dipole X
0.05701
Dipole Y
5.67922
Dipole Z
0.54887
Iac Mean
1.36125
In Ch Ikey
PRFWDFBVAWMKOR-BBWOBEDSSA-N
Is Chiral
0
Tcm Name
多边花白莱氏菊; 白莱氏菊; 多边白莱氏菊
Admet Bbb
-0.599
Chi V 3 C
1.30031
Chi V 3 P
4.41698
Es Sum D O
11.676
Es Sum T N
0
E Adj Equ
268.564
E Adj Mag
398.93
Hba Count
3
Hbd Count
1
Iac Total
53.0888
Jurs Rasa
0.65436
Jurs Rncg
0.23739
Jurs Rncs
11.2934
Jurs Rpcg
0.42732
Jurs Rpcs
3.71552
Jurs Rpsa
0.34563
Jurs Sasa
428.155
Jurs Tasa
280.17
Jurs Tpsa
147.985
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
70.0706
Shadow Xz
43.0077
Shadow Yz
36.3018
Shadow Nu
1.99738
Tcm Name2
DUO BIAN HUA BAI LAI SHI JU; BAI LAI SHI JU; DUO BIAN HUA BAI LAI SHI JU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/782.mol2
Reference
658, 661
Chi V 3 Ch
0.11785
Dipole Mag
5.70597
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
10.026
Es Sum Ss O
11.134
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.0336
Kappa 2 Am
4.26548
Kappa 3 Am
2.40083
Num Hdonors
1
Num Chains
5
Num Rings3
1
Num Rings4
0
Num Rings5
1
Num Rings6
0
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
3.862
Es Sum Dds N
0
Es Sum Ds Ch
1.848
Es Sum Dss C
1.328
Es Sum S Ch3
3.977
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-279.375
Jurs Dpsa 3
62.1868
Jurs Fnsa 1
0.82625
Jurs Fnsa 2
-1.35361
Jurs Fnsa 3
-0.13247
Jurs Fpsa 1
0.17374
Jurs Fpsa 2
0.11735
Jurs Fpsa 3
0.01277
Jurs Pnsa 1
353.765
Jurs Pnsa 2
-579.553
Jurs Pnsa 3
-56.7156
Jurs Ppsa 1
74.3901
Jurs Ppsa 3
5.47117
Jurs Wnsa 1
151.466
Jurs Wnsa 2
-248.139
Jurs Wnsa 3
-24.2831
Jurs Wpsa 1
31.8505
Jurs Wpsa 3
2.34251
Num Pi Bonds
0
Tcm Name En
Manyradiate Bailai’s Chrysanthemum*; Bailai’s Chrysanthemum; Manyradiate Bailai's Chrysanthemum*
Admet Psa 2 D
55.976
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.023
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.522
Es Sum Sss Nh
0
Es Sum Ssss C
-0.274
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.427
Admet Ext Ppb
-0.986845
Drug Likeness
0.313
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
3
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
4
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
16
Organic Count
19
Rad Of Gyration
2.60408
Shadow Xyfrac
0.63191
Shadow Xzfrac
0.61555
Shadow Yzfrac
0.6539
Strain Energy
14.44
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
264.136
Molecular Sasa
427.373
Num Metal Atoms
0
Num Rings9 Plus
1
Shadow Xlength
11.8133
Shadow Ylength
9.38657
Shadow Zlength
5.91437
Admet Bbb Level
3
Isomeric Smiles
C/C/1=C/[C@H](C[C@@]2([C@H](O2)C[C@H]3[C@H](C1)OC(=O)C3=C)C)O
Molecular Savol
370.054
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.52324
Admet Solubility
-2.835
Canonical Smiles
CC1=CC(CC2(C(O2)CC3C(C1)OC(=O)C3=C)C)O
Herb Alias Names
(1R,3R,5R,7S,8Z,11S)-7-hydroxy-5,9-dimethyl-14-methylidene-4,12-dioxatricyclo[9.3.0.03,5]tetradec-8-en-13-oneC09349CHEBI:2982Q27105907
Minimized Energy
84.87
Molecular Volume
227.4
Molecular Weight
264.32 g/mol
Num Macro Chains
0
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
91.0535
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.301
Admet Ext Hepatotoxic
-5.25494
Admet Unknown Alog P98
0
Molecular Surface Area
270.71
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
59.06
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.213
Admet Ext Ppb Applicability#Md
12.3308
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.2507
Admet Ext Ppb Applicability#Mdpvalue
0.042444
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
11.2231
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.013744
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.002977