ITCMDBv1
IngredientID 33473

Skimmin

C15H16O8

Back to Browse

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab
Herb: 12Ingredient: 1Reference: 1Target: 12Links: 25
Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
33473
Core Entity Id
40397
Source Entity Count
1
Preferred Name
Skimmin
Name En
Pubchem Id
99693
Smiles Canonical
O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1
Molecular Formula
C15H16O8
Molecular Weight
324.2850
Inchikey
VPAOSFFTKWUGAD-TVKJYDDYSA-N
Inchi
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
Isomeric Smiles
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Cas Id
Ob Score
38.3469
Mol Logp
-1.0283
Num H Donors
4
Num H Acceptors
8
Num Rotatable Bonds
3
Drug Likeness
0.5280
Polar Surface Area
125.6800
Molecular Volume
238.3800
Alogp
-0.2720

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Skimmin (8Ci)
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Skimmin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Skimmin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Skimmin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Skimmin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Skimmin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skimmin (8Ci)
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Skimmin (8ci)
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Skimmin (8ci)
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
北沙参;相应于;茵芋;丛竹雪莲;桑叶;光荣英语;桑枝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BEI SHA SHEN;XIANG YIN YU;YIN YU;CONG ZHU XUE LIAN;YIN YU;SANG YE;GUANG RONG YIN YU,Morus sp.
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Coastal Glehnia;Japanese Skimmia;Reeves Skimmia ;White Mulberry Leaf;Laureate Skimmia*;Morus alba
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
7-Hydroxycoumarin glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxycoumarin glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Hydroxycoumarin-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Hydroxycoumarin-7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
93-39-0
Role
alias
Source
HERB_v2
Preferred
No
Name
93-39-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
H072F03PQN
Role
alias
Source
HERB_v2
Preferred
No
Name
H072F03PQN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SKIMIN
Role
alias
Source
HERB_v2
Preferred
No
Name
SKIMIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
SKIMMIN [MI]
Role
alias
Source
itcmdb_public
Preferred
No
Name
SKIMMIN [MI]
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmin
Role
alias
Source
HERB_v2
Preferred
No
Name
Skimmin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Skimmine
Role
alias
Source
HERB_v2
Preferred
No
Name
UMBELLIFERONE GLUCOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
UMBELLIFERONE GLUCOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-H072F03PQN
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-H072F03PQN
Role
alias
Source
itcmdb_public
Preferred
No
Name
umbelliferone 7-O-beta -D-glucopyranoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
北沙蔘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Glehnia littoralis
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
13.补虚药(60-62)
Role
level1_name
Source
TCMBank
Preferred
No
Name
tonifying and replenishing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.补阴药(17-17)
Role
level2_name
Source
TCMBank
Preferred
No
Name
yin-tonifying medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
skimmin;Skimmin (8CI)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7-[3,4,5-trihydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-2-yloxy]chrom en-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-2-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L8222
Role
alias
Source
TCMBank
Preferred
No
Name
Coumarin, 7-(.beta.-D-glucopyranosyloxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
NSC267696
Role
alias
Source
TCMBank
Preferred
No
Name
ST077080
Role
alias
Source
TCMBank
Preferred
No
Name
Umbelliferone, .beta.-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Skimmin (8Ci)北沙参;相应于;茵芋;丛竹雪莲;桑叶;光荣英语;桑枝BEI SHA SHEN;XIANG YIN YU;YIN YU;CONG ZHU XUE LIAN;YIN YU;SANG YE;GUANG RONG YIN YU,Morus sp.Coastal Glehnia;Japanese Skimmia;Reeves Skimmia ;White Mulberry Leaf;Laureate Skimmia*;Morus alba7-Hydroxycoumarin glucoside7-Hydroxycoumarin-7-glucoside93-39-0H072F03PQNSKIMINSKIMMIN [MI]SkimmineUMBELLIFERONE GLUCOSIDEUNII-H072F03PQNumbelliferone 7-O-beta -D-glucopyranoside北沙蔘Glehnia littoralis13.补虚药(60-62)tonifying and replenishing medicinal4.补阴药(17-17)yin-tonifying medicinalskimmin;Skimmin (8CI)2H-1-Benzopyran-2-one, 7-(.beta.-D-glucopyranosyloxy)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)-2H-3,4,5,6-tetrahydropyran-2-yloxy]chrom en-2-one7-{[3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}CHROMEN-2-ONEAC1L8222Coumarin, 7-(.beta.-D-glucopyranosyloxy)-NSC267696ST077080Umbelliferone, .beta.-D-glucopyranoside

Cross References

Trusted external identifiers retained for this final record.

Cas
93-39-0
Herb
HBIN044181HBIN044182
Npass
NPC103409NPC141080
Tcmid
19987
Tcmsp
MOL013083
Sym Map
SMIT13781SMIT17733
Pub Chem
99693
Tcmbank
TCMBANKIN053068TCMBANKIN032041TCMBANKIN058265
Etcm Ingredient
Skimminumbelliferone 7-O-beta -D-glucopyranoside
Itcmdb Generated
ITX-INGREDIENT-93015EA17A80ITX-INGREDIENT-F22B00F978AAITX-INGREDIENT-E3309BC3414AITX-INGREDIENT-F35CF7CDDAD4

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.84922
Jx
1.68064
Jy
1.8043
Bic
0.78445
Cic
0.67433
Phi
4.553
Sic
0.85092
Log D
-0.272
Sc 0
23
Sc 1
25
Sc 2
36
Type
Other ingredients
Alog P
-0.272
Chi 0
16.5601
Chi 1
10.9904
Chi 2
10.0946
In Ch I
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)21-8-3-1-7-2-4-11(17)22-9(7)5-8/h1-5,10,12-16,18-20H,6H2/t10-,12-,13+,14-,15-/m1/s1
Mol Wt
324.285
Pmi X
114.819
Energy
24.1
Sc 3 C
9
Sc 3 P
48
Smiles
c1([H])c([H])c(C([H])=C([H])C(=O)O2)c2c([H])c1O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3
Zagreb
122
37 Flag
37
Chi 3 C
1.73681
Chi 3 P
8.89561
Chi V 0
11.9025
Chi V 1
7.00472
Chi V 2
5.26919
C Count
15
Kappa 1
17.8112
Kappa 2
7.48611
Kappa 3
3.81944
Mol Log P
-1.0283
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.749
Chi 3 Ch
0
Dipole X
-8.64999
Dipole Y
-3.97253
Dipole Z
0.35964
Iac Mean
1.52634
In Ch Ikey
VPAOSFFTKWUGAD-TVKJYDDYSA-N
Is Chiral
0
Ob Score
38.3468769638.347
Suppress
0
Tcm Name
北沙参;相应于;茵芋;丛竹雪莲;桑叶;光荣英语;桑枝
Chi V 3 C
0.66839
Chi V 3 P
3.69523
Es Sum D O
11.236
Es Sum T N
0
E Adj Equ
322.128
E Adj Mag
444.235
Hba Count
4
Hbd Count
4
Iac Total
59.5273
Jurs Rasa
0.46342
Jurs Rncg
0.13714
Jurs Rncs
6.96523
Jurs Rpcg
0.23822
Jurs Rpcs
2.24392
Jurs Rpsa
0.53657
Jurs Sasa
485.217
Jurs Tasa
224.861
Jurs Tpsa
260.356
Num Atoms
23
Num Bonds
25
Num Rings
3
Shadow Xy
83.5306
Shadow Xz
55.1313
Shadow Yz
30.0296
Shadow Nu
3.1344
Tcm Name2
BEI SHA SHEN;XIANG YIN YU;YIN YU;CONG ZHU XUE LIAN;YIN YU;SANG YE;GUANG RONG YIN YU,Morus sp.
V Adj Equ
238.776
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/7769.mol2
Reference
6, 660, 1521, 2513, 3507, 3525, 5055
Chi V 3 Ch
0
Dipole Mag
9.52536
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
38.499
Es Sum Ss O
15.726
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.2163
Kappa 2 Am
6.45762
Kappa 3 Am
3.1896
Num Hdonors
4
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
4.666
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.209
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.888
Es Sum Dss C
-0.512
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.19
Jurs Dpsa 3
102.956
Jurs Fnsa 1
0.663
Jurs Fnsa 2
-1.90256
Jurs Fnsa 3
-0.18651
Jurs Fpsa 1
0.33699
Jurs Fpsa 2
0.41087
Jurs Fpsa 3
0.02568
Jurs Pnsa 1
321.703
Jurs Pnsa 2
-923.15
Jurs Pnsa 3
-90.4941
Jurs Ppsa 1
163.513
Jurs Ppsa 3
12.4617
Jurs Wnsa 1
156.096
Jurs Wnsa 2
-447.928
Jurs Wnsa 3
-43.9093
Jurs Wpsa 1
79.3393
Jurs Wpsa 3
6.04663
Num Pi Bonds
0
Tcm Name En
Coastal Glehnia;Japanese Skimmia;Reeves Skimmia ;White Mulberry Leaf;Laureate Skimmia*;Morus alba
Level1 Name
13.补虚药(60-62)
Level2 Name
4.补阴药(17-17)
Admet Psa 2 D
127.353
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
4
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.545
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.839
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
4
Admet Alog P98
-0.273
Admet Ext Ppb
-16.1307
Drug Likeness
0.528
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
0
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
17
Organic Count
23
Rad Of Gyration
3.33634
Shadow Xyfrac
0.6074
Shadow Xzfrac
0.72512
Shadow Yzfrac
0.68444
Strain Energy
23.96
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
324.085
Molecular Sasa
482.023
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.4372
Shadow Ylength
8.90833
Shadow Zlength
4.92509
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
yin-tonifying medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC2=C1C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
426.216
Molecule Weight
324.31
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.03683
Admet Solubility
-1.208
Canonical Smiles
C1=CC(=CC2=C1C=CC(=O)O2)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
93-39-07-Hydroxycoumarin glucosideSkimmineUMBELLIFERONE GLUCOSIDE7-Hydroxycoumarin-7-glucosideUNII-H072F03PQNSKIMINH072F03PQNSKIMMIN [MI]
Minimized Energy
0.14
Molecular Weight
324.080
Molecular Volume
238.38
Molecular Weight
324.283
Num Macro Chains
0
Molecular Formula
C15H16O8
Molecular Formula
C15H16O8
Molecular Formula
C15H16O8
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
203.589
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-1.683
Admet Ext Hepatotoxic
-3.02125
Admet Unknown Alog P98
0
Molecular Surface Area
295.02
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
125.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.422
Admet Ext Ppb Applicability#Md
13.239
Fda Maximum Daily Dose (Fdamdd)
0.010
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.203
Admet Ext Ppb Applicability#Mdpvalue
0.002398
Molecular Fractional Polar Surface Area
0.426
Admet Ext Hepatotoxic Applicability#Md
11.1764
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000188
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.003483
Quantitative Estimate Of Drug Likeness（Qed）
0.528