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Herb: 2Ingredient: 1Target: 4Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7175
- Core Entity Id
- 11157
- Source Entity Count
- 1
- Preferred Name
- 5-o-methylembelin
- Name En
- Pubchem Id
- 171489
- Smiles Canonical
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Molecular Formula
- C18H28O4
- Molecular Weight
- 308.4180
- Inchikey
- KHBJLRRAMCJZLZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3
- Isomeric Smiles
- CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4015
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.4540
- Polar Surface Area
- 63.6000
- Molecular Volume
- 271.6500
- Alogp
- 4.8460
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
5-O-Methylembelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
5-o-methylembelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
5-o-methylembelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5-o-methylembelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone
Role
alias
Source
HERB_v2
Preferred
No
Name
2-hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
4H3R9623BA
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H3R9623BA
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-methyl embelin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-O-methyl embelin
Role
alias
Source
itcmdb_public
Preferred
No
Name
56005-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
56005-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:65842
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:65842
Role
alias
Source
itcmdb_public
Preferred
No
Name
蜡烛果
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LA ZHU GUO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Corniculate Aegiceras
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone2-hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone2-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione4H3R9623BA5-O-methyl embelin56005-10-8CHEBI:65842蜡烛果LA ZHU GUOCorniculate Aegiceras
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN011861
Npass
NPC243272
Tcmid
14340
Pub Chem
171489
Tcmbank
TCMBANKIN016280TCMBANKIN051645
Etcm Ingredient
5-O-Methylembelin
Itcmdb Generated
ITX-INGREDIENT-21E9240F0760ITX-INGREDIENT-162CD3E0E8E0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.1867
Jx
2.18951
Jy
2.27058
Bic
0.67795
Cic
1.27272
Phi
8.93577
Sic
0.71459
Log D
4.143
Sc 0
22
Sc 1
22
Sc 2
27
Alog P
4.846
Chi 0
16.372
Chi 1
10.6126
Chi 2
8.3805
In Ch I
InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-14-17(20)15(19)13-16(22-2)18(14)21/h13,20H,3-12H2,1-2H3
Mol Wt
308.418
Pmi X
97.154
Energy
3.5
Sc 3 C
5
Sc 3 P
33
Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Zagreb
98
Chi 3 C
0.92335
Chi 3 P
6.83175
Chi V 0
13.8204
Chi V 1
8.38223
Chi V 2
5.81167
Kappa 1
20.0454
Kappa 2
11.5226
Kappa 3
6.97887
Mol Log P
4.401500000000003
Sc 3 Ch
0
Alog P Mr
89.601
Chi 3 Ch
0
Dipole X
2.87416
Dipole Y
-15.5066
Dipole Z
0.00028
Iac Mean
1.29056
In Ch Ikey
KHBJLRRAMCJZLZ-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
蜡烛果
Admet Bbb
0.326
Chi V 3 C
0.31317
Chi V 3 P
4.02955
Es Sum D O
23.578
Es Sum T N
0
E Adj Equ
244.243
E Adj Mag
310.764
Hba Count
3
Hbd Count
1
Iac Total
64.5282
Jurs Rasa
0.74297
Jurs Rncg
0.19392
Jurs Rncs
7.97903
Jurs Rpcg
0.27498
Jurs Rpcs
1.92607
Jurs Rpsa
0.25702
Jurs Sasa
575.068
Jurs Tasa
427.26
Jurs Tpsa
147.809
Num Atoms
22
Num Bonds
22
Num Rings
1
Shadow Xy
96.7907
Shadow Xz
59.6723
Shadow Yz
24.6575
Shadow Nu
6.05593
Tcm Name2
LA ZHU GUO
V Adj Equ
212.717
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/5625.mol2
Reference
658, 4746
Chi V 3 Ch
0
Dipole Mag
15.7707
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
9.753
Es Sum Ss O
4.889
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.7882
Kappa 2 Am
10.4633
Kappa 3 Am
6.18413
Num Hdonors
1
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
2
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
1.053
Es Sum Dss C
-1.09
Es Sum S Ch3
3.57
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-342.72
Jurs Dpsa 3
67.927
Jurs Fnsa 1
0.79798
Jurs Fnsa 2
-1.46848
Jurs Fnsa 3
-0.1038
Jurs Fpsa 1
0.20201
Jurs Fpsa 2
0.1574
Jurs Fpsa 3
0.01432
Jurs Pnsa 1
458.894
Jurs Pnsa 2
-844.473
Jurs Pnsa 3
-59.6913
Jurs Ppsa 1
116.174
Jurs Ppsa 3
8.2357
Jurs Wnsa 1
263.896
Jurs Wnsa 2
-485.63
Jurs Wnsa 3
-34.3266
Jurs Wpsa 1
66.8081
Jurs Wpsa 3
4.73609
Num Pi Bonds
0
Tcm Name En
Corniculate Aegiceras
Admet Psa 2 D
64.347
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
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
11.077
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
4
Num H Donors
1
Admet Alog P98
4.846
Admet Ext Ppb
-0.191558
Drug Likeness
0.454
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
1
Es Count Dss C
5
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
28
Num Ring Bonds
6
Organic Count
22
Rad Of Gyration
4.33995
Shadow Xyfrac
0.51667
Shadow Xzfrac
0.85221
Shadow Yzfrac
0.7971
Strain Energy
3.65
Es Count Ss Ch2
10
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
308.199
Molecular Sasa
567.663
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
20.5922
Shadow Ylength
9.09732
Shadow Zlength
3.40033
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Molecular Savol
488.084
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.480465
Admet Solubility
-4.207
Canonical Smiles
CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
Herb Alias Names
56005-10-82-hydroxy-5-methoxy-3-undecylcyclohexa-2,5-diene-1,4-dione5-O-methyl embelin2-Hydroxy-5-methoxy-3-undecyl-1,4-benzoquinone2-hydroxy-5-methoxy-3-undecyl[1,4]benzoquinone2-Hydroxy-5-methoxy-3-undecyl-[1,4]benzoquinoneCHEBI:658424H3R9623BA2,5-Cyclohexadiene-1,4-dione, 2-hydroxy-5-methoxy-3-undecyl-
Minimized Energy
-0.15
Molecular Weight
308.200
Molecular Volume
271.65
Molecular Weight
308.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H28O4
Molecular Formula
C18H28O4
Molecular Formula
C18H28O4
Num Rotatable Bonds
11
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.661
Admet Ext Hepatotoxic
-11.0536
Admet Unknown Alog P98
0
Molecular Surface Area
352.59
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
4
Molecular Polar Surface Area
63.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.197
Admet Ext Ppb Applicability#Md
13.2545
Fda Maximum Daily Dose (Fdamdd)
0.033
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.076
Admet Ext Ppb Applicability#Mdpvalue
0.002264
Molecular Fractional Polar Surface Area
0.18
Admet Ext Hepatotoxic Applicability#Md
11.7156
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.019203
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.0005
Quantitative Estimate Of Drug Likeness（Qed）
0.254