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Herb: 12Ingredient: 1Target: 12Links: 24
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33472
- Core Entity Id
- 40396
- Source Entity Count
- 1
- Preferred Name
- Skimmianin
- Name En
- Pubchem Id
- 6760
- Smiles Canonical
- COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
- Molecular Formula
- C14H13NO4
- Molecular Weight
- 259.2610
- Inchikey
- SLSIBLKBHNKZTB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
- Isomeric Smiles
- COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
- Cas Id
- 5255-76-5
- Ob Score
- 40.1365
- Mol Logp
- 3.0068
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7230
- Polar Surface Area
- 53.7200
- Molecular Volume
- 200.6500
- Alogp
- 2.4690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Skimmianin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skimmianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Skimmianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
.beta.-Fagarine
Role
alias
Source
itcmdb_public
Preferred
No
Name
.beta.-Fagarine
Role
alias
Source
HERB_v2
Preferred
No
Name
4,7,8-Trimethoxyfuro[2,3-b]quinoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,7,8-Trimethoxyfuro[2,3-b]quinoline
Role
alias
Source
HERB_v2
Preferred
No
Name
83-95-4
Role
alias
Source
HERB_v2
Preferred
No
Name
83-95-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9172
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:9172
Role
alias
Source
HERB_v2
Preferred
No
Name
Chloroxylonine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Chloroxylonine
Role
alias
Source
HERB_v2
Preferred
No
Name
Furo[2,3-b]quinoline, 4,7,8-trimethoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Furo[2,3-b]quinoline, 4,7,8-trimethoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmiamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmiamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmianine
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmianine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimimanine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
skimimanine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白色白鲜;白鲜皮;臭草;臭山羊;樗叶花椒皮;飞龙掌血;枸橘;花椒;花椒根;九里香;青椒;似肉托果叶蜜茱萸;香茵芋;茵芋;竹叶椒;竹叶椒根
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI SE BAI XIAN; BAI XIAN PI; CHOU CAO; CHOU SHAN YANG; CHU YE HUA JIAO PI; FEI LONG ZHANG XUE; GOU JU; HUA JIAO;HUA JIAO GEN; JIU LI XIANG; QING JIAO; SI ROU TUO GUO YE MI ZHU YU; XIANG YIN YU; YIN YU; ZHU YE JIAO; ZHU YE JIAO GEN; YIN YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Burning Bush; Densefruit Pittany Root-bark; Common Rue; Japanese Orixa; AiIanthus-Iike PrickIyash Bark;AsiaticToddalia; Trifoliate-orange; Bunge Pricklyash; Bunge PrickIyash Root; Common Jasminorange; Peppertree Pricklyash;Japanese Skimmia ; Reeves Skimmia ; Bambooleaf Pricklyash; BambooIeaf PrickIyash Root; Reeves Skimmia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
.beta.-Fagarine4,7,8-Trimethoxyfuro[2,3-b]quinoline83-95-4CHEBI:9172ChloroxylonineFuro[2,3-b]quinoline, 4,7,8-trimethoxy-SkimmiamineSkimmianineSkimimanine白色白鲜;白鲜皮;臭草;臭山羊;樗叶花椒皮;飞龙掌血;枸橘;花椒;花椒根;九里香;青椒;似肉托果叶蜜茱萸;香茵芋;茵芋;竹叶椒;竹叶椒根BAI SE BAI XIAN; BAI XIAN PI; CHOU CAO; CHOU SHAN YANG; CHU YE HUA JIAO PI; FEI LONG ZHANG XUE; GOU JU; HUA JIAO;HUA JIAO GEN; JIU LI XIANG; QING JIAO; SI ROU TUO GUO YE MI ZHU YU; XIANG YIN YU; YIN YU; ZHU YE JIAO; ZHU YE JIAO GEN; YIN YUBurning Bush; Densefruit Pittany Root-bark; Common Rue; Japanese Orixa; AiIanthus-Iike PrickIyash Bark;AsiaticToddalia; Trifoliate-orange; Bunge Pricklyash; Bunge PrickIyash Root; Common Jasminorange; Peppertree Pricklyash;Japanese Skimmia ; Reeves Skimmia ; Bambooleaf Pricklyash; BambooIeaf PrickIyash Root; Reeves Skimmia
Cross References
Trusted external identifiers retained for this final record.
Cas
5255-76-5
Herb
HBIN044179HBIN044176
Npass
NPC34770
Tcmid
1998625112
Tcmsp
MOL002663
Sym Map
SMIT04863SMIT17732SMIT18778
Tcm Id
16160940
Pub Chem
6760
Tcmbank
TCMBANKIN061653TCMBANKIN052725
Etcm Ingredient
Skimmianine
Itcmdb Generated
ITX-INGREDIENT-1B2D25955DBDITX-INGREDIENT-693072268726
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.24689
Jx
2.37652
Jy
2.53072
Bic
0.67183
Cic
1.00102
Phi
2.94315
Sic
0.76434
Log D
2.487
Sc 0
19
Sc 1
21
Sc 2
30
Type
Other ingredients
Alog P
2.469
Chi 0
13.4054
Chi 1
9.29555
Chi 2
7.80813
In Ch I
InChI=1S/C14H13NO4/c1-16-10-5-4-8-11(13(10)18-3)15-14-9(6-7-19-14)12(8)17-2/h4-7H,1-3H3
Mol Wt
259.261
Pmi X
110.613
Cas Id
5255-76-5
Energy
63.31
Sc 3 C
7
Sc 3 P
45
Smiles
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
Zagreb
102
Chi 3 C
1.01374
Chi 3 P
7.43603
Chi V 0
10.8896
Chi V 1
5.75684
Chi V 2
3.98171
Kappa 1
13.9592
Kappa 2
5.78
Kappa 3
2.27555
Mol Log P
3.006800000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
68.035
Chi 3 Ch
0
Dipole X
2.0108
Dipole Y
-1.16234
Dipole Z
0.00019
Iac Mean
1.58097
In Ch Ikey
SLSIBLKBHNKZTB-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.1365463740.137
Suppress
0
Tcm Name
白色白鲜;白鲜皮;臭草;臭山羊;樗叶花椒皮;飞龙掌血;枸橘;花椒;花椒根;九里香;青椒;似肉托果叶蜜茱萸;香茵芋;茵芋;竹叶椒;竹叶椒根
Admet Bbb
-0.235
Chi V 3 C
0.40687
Chi V 3 P
3.07091
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
5
Hbd Count
0
Iac Total
50.5913
Jurs Rasa
0.81541
Jurs Rncg
0.20979
Jurs Rncs
2.87732
Jurs Rpcg
0.2039
Jurs Rpcs
1.72365
Jurs Rpsa
0.18458
Jurs Sasa
419.421
Jurs Tasa
342.001
Jurs Tpsa
77.4196
Num Atoms
19
Num Bonds
21
Num Rings
3
Shadow Xy
73.3195
Shadow Xz
34.4091
Shadow Yz
24.5126
Shadow Nu
3.58272
Tcm Name2
BAI SE BAI XIAN; BAI XIAN PI; CHOU CAO; CHOU SHAN YANG; CHU YE HUA JIAO PI; FEI LONG ZHANG XUE; GOU JU; HUA JIAO;HUA JIAO GEN; JIU LI XIANG; QING JIAO; SI ROU TUO GUO YE MI ZHU YU; XIANG YIN YU; YIN YU; ZHU YE JIAO; ZHU YE JIAO GEN; YIN YU
V Adj Equ
187.272
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/7768.mol2
Reference
6, 11, 658, 4774, 4989, 5405, 5501, 5508
Chi V 3 Ch
0
Dipole Mag
2.32257
Es Sum Aa N
4.473
Es Sum Aa O
5.353
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.14
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.1028
Kappa 2 Am
4.62042
Kappa 3 Am
1.70954
Num Hdonors
0
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
7.145
Es Sum Aa Nh
0
Es Sum Aaa C
2.855
Es Sum Aas C
1.904
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.793
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
127.395
Jurs Dpsa 3
41.2392
Jurs Fnsa 1
0.34813
Jurs Fnsa 2
-0.57713
Jurs Fnsa 3
-0.06244
Jurs Fpsa 1
0.65186
Jurs Fpsa 2
0.58174
Jurs Fpsa 3
0.03588
Jurs Pnsa 1
146.013
Jurs Pnsa 2
-242.058
Jurs Pnsa 3
-26.1884
Jurs Ppsa 1
273.408
Jurs Ppsa 3
15.0508
Jurs Wnsa 1
61.2409
Jurs Wnsa 2
-101.524
Jurs Wnsa 3
-10.984
Jurs Wpsa 1
114.673
Jurs Wpsa 3
6.31263
Num Pi Bonds
0
Tcm Name En
Burning Bush; Densefruit Pittany Root-bark; Common Rue; Japanese Orixa; AiIanthus-Iike PrickIyash Bark;AsiaticToddalia; Trifoliate-orange; Bunge Pricklyash; Bunge PrickIyash Root; Common Jasminorange; Peppertree Pricklyash;Japanese Skimmia ; Reeves Skimmia ; Bambooleaf Pricklyash; BambooIeaf PrickIyash Root; Reeves Skimmia
Admet Psa 2 D
50.605
Es Count Aa N
1
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
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
5
Num H Donors
0
Admet Alog P98
2.33
Admet Ext Ppb
-0.462384
Drug Likeness
0.723
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
4
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
5
Num Fragments
1
Num Hydrogens
13
Num Ring Bonds
15
Organic Count
19
Rad Of Gyration
2.92777
Shadow Xyfrac
0.67613
Shadow Xzfrac
0.8306
Shadow Yzfrac
0.80987
Strain Energy
36.49
Es Count Ss Ch2
0
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
259.084
Molecular Sasa
442.159
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.1828
Shadow Ylength
8.90095
Shadow Zlength
3.40042
Admet Bbb Level
2
Isomeric Smiles
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
Molecular Savol
391.286
Molecule Weight
259.28
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.61239
Admet Solubility
-3.997
Canonical Smiles
COC1=C(C2=C(C=C1)C(=C3C=COC3=N2)OC)OC
Herb Alias Names
Skimmianine83-95-44,7,8-Trimethoxyfuro[2,3-b]quinolineChloroxylonineSkimmiamine.beta.-FagarineFuro[2,3-b]quinoline, 4,7,8-trimethoxy-CHEBI:9172FURO(2,3-b)QUINOLINE, 4,7,8-TRIMETHOXY-
Minimized Energy
26.82
Molecular Weight
259.080
Molecular Volume
200.65
Molecular Weight
259.257
Num Macro Chains
0
Molecular Formula
C14H13NO4
Molecular Formula
C14H13NO4
Molecular Formula
C14H13NO4
Num Rotatable Bonds
3
Num Aromatic Bonds
15
Num Aromatic Rings
3
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
3
Molecular Polar Sasa
65.7079
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-3.697
Admet Ext Hepatotoxic
1.10234
Admet Unknown Alog P98
0
Molecular Surface Area
269.72
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
5
Molecular Polar Surface Area
53.72
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.148
Admet Ext Ppb Applicability#Md
9.62475
Fda Maximum Daily Dose (Fdamdd)
0.035
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
23.9976
Admet Ext Ppb Applicability#Mdpvalue
0.966339
Molecular Fractional Polar Surface Area
0.199
Admet Ext Hepatotoxic Applicability#Md
10.7297
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.014126
Quantitative Estimate Of Drug Likeness（Qed）
0.723