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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 56119
- Core Entity Id
- 99130
- Source Entity Count
- 1
- Preferred Name
- Backuchiol
- Name En
- Pubchem Id
- 49836433
- Smiles Canonical
- C=C[C@](C)(/C=C/c1ccc(O)cc1)CCC=C(C)C
- Molecular Formula
- C18H24O
- Molecular Weight
- 256.3830
- Inchikey
- LFYJSSARVMHQJB-SZEUEKNRSA-N
- Inchi
- InChI=1S/C18H24O/c1-5-18(4,13-6-7-15(2)3)14-12-16-8-10-17(19)11-9-16/h5,7-12,14,19H,1,6,13H2,2-4H3/b14-12+/t18-/m0/s1
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 5.3480
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 6
- Drug Likeness
- Polar Surface Area
- 20.2300
- Molecular Volume
- 241.8100
- Alogp
- 5.3480
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Backuchiol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Backuchiol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Backuchiol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Backuchiol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
台湾休闲菊;补骨脂;核果状补骨脂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN XIU XIAN JU; BU GU ZHI; HE GUO ZHUANG BU GU ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Spiraea*; Malaytea Scurfpea; Drupaceous Scurfpea*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
台湾休闲菊;补骨脂;核果状补骨脂TAI WAN XIU XIAN JU; BU GU ZHI; HE GUO ZHUANG BU GU ZHITaiwan Spiraea*; Malaytea Scurfpea; Drupaceous Scurfpea*
Cross References
Trusted external identifiers retained for this final record.
Sym Map
SMIT22493
Tcmbank
TCMBANKIN054514
Etcm Ingredient
Backuchiol
Itcmdb Generated
ITX-INGREDIENT-3D873F75F33DITX-INGREDIENT-CBB5F654895AITX-INGREDIENT-FF10952C0C4A
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30055
Jx
2.69723
Jy
2.71459
Bic
0.71073
Cic
0.94736
Phi
5.77881
Sic
0.77698
Log D
5.346
Sc 0
19
Sc 1
19
Sc 2
25
Type
Other ingredients
Alog P
5.348
Chi 0
14.3031
Chi 1
8.9493
Chi 2
8.11486
Pmi X
103.082
Energy
15.41
Sc 3 C
7
Sc 3 P
26
Smiles
c1([H])c([H])c(\C([H])=C([H])\[C@](C([H])([H])C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])(C([H])=C([H])[H])C([H])([H])[H])c([H])c([H])c1O[H]
Zagreb
88
Chi 3 C
1.82782
Chi 3 P
5.70692
Chi V 0
12.1873
Chi V 1
6.70305
Chi V 2
5.45495
Kappa 1
17.0526
Kappa 2
8.3232
Kappa 3
6.81656
Sc 3 Ch
0
Version
v2
Alog P Mr
85.184
Chi 3 Ch
0
Dipole X
0.99882
Dipole Y
2.42118
Dipole Z
-0.02291
Iac Mean
1.12166
Is Chiral
0
Suppress
0
Tcm Name
台湾休闲菊;补骨脂;核果状补骨脂
Admet Bbb
1.17
Chi V 3 C
1.1522
Chi V 3 P
3.25152
Es Sum D O
0
Es Sum T N
0
E Adj Equ
209.491
E Adj Mag
282.193
Hba Count
0
Hbd Count
1
Iac Total
48.2316
Jurs Rasa
0.89488
Jurs Rncg
0.2889
Jurs Rncs
15.1063
Jurs Rpcg
0.95125
Jurs Rpcs
6.66286
Jurs Rpsa
0.10511
Jurs Sasa
497.42
Jurs Tasa
445.133
Jurs Tpsa
52.2873
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
77.8267
Shadow Xz
54.5477
Shadow Yz
35.7843
Shadow Nu
2.65646
Tcm Name2
TAI WAN XIU XIAN JU; BU GU ZHI; HE GUO ZHUANG BU GU ZHI
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/774.mol2
Reference
1, 2, 4, 658, 661, 1521, 2575, 4498, 5049, 5337, 5508
Chi V 3 Ch
0
Dipole Mag
2.61922
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
9.252
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.4575
Kappa 2 Am
7.10319
Kappa 3 Am
5.71201
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.221
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.389
Es Sum Aas N
0
Es Sum D Ch2
3.944
Es Sum Dds N
0
Es Sum Ds Ch
8.535
Es Sum Dss C
1.355
Es Sum S Ch3
6.435
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-483.412
Jurs Dpsa 3
44.0667
Jurs Fnsa 1
0.98591
Jurs Fnsa 2
-1.23157
Jurs Fnsa 3
-0.08759
Jurs Fpsa 1
0.01408
Jurs Fpsa 2
0.00105
Jurs Fpsa 3
0.001
Jurs Pnsa 1
490.416
Jurs Pnsa 2
-612.603
Jurs Pnsa 3
-43.5671
Jurs Ppsa 1
7.00426
Jurs Ppsa 3
0.49969
Jurs Wnsa 1
243.943
Jurs Wnsa 2
-304.721
Jurs Wnsa 3
-21.6711
Jurs Wpsa 1
3.48405
Jurs Wpsa 3
0.24855
Num Pi Bonds
0
Tcm Name En
Taiwan Spiraea*; Malaytea Scurfpea; Drupaceous Scurfpea*
Admet Psa 2 D
20.815
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
2.112
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0.003
Es Sum Ssss N
0
Nplus O Count
1
Num H Donors
1
Admet Alog P98
5.348
Admet Ext Ppb
0.754835
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
Es Count Aas N
0
Es Count D Ch2
1
Es Count Dds N
0
Es Count Ds Ch
4
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 Fragments
1
Num Hydrogens
24
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
3.28693
Shadow Xyfrac
0.51072
Shadow Xzfrac
0.58945
Shadow Yzfrac
0.6238
Strain Energy
15.01
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
256.183
Molecular Sasa
499.844
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.6789
Shadow Ylength
9.71915
Shadow Zlength
5.90217
Admet Bbb Level
0
Molecular Savol
434.697
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.75296
Admet Solubility
-4.923
Minimized Energy
0.4
Molecular Weight
256.180
Molecular Volume
241.81
Molecular Weight
256.383
Num Macro Chains
0
Molecular Formula
C18H24O
Molecular Formula
C18H24O
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-6.154
Admet Ext Hepatotoxic
-8.88124
Admet Unknown Alog P98
0
Molecular Surface Area
317.22
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
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.104
Admet Ext Ppb Applicability#Md
10.3818
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.2093
Admet Ext Ppb Applicability#Mdpvalue
0.784757
Molecular Fractional Polar Surface Area
0.063
Admet Ext Hepatotoxic Applicability#Md
9.1539
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001867
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.381036
Quantitative Estimate Of Drug Likeness（Qed）
0.681