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Herb: 12Ingredient: 1Reference: 4Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11230
- Core Entity Id
- 15647
- Source Entity Count
- 1
- Preferred Name
- Arbutin
- Name En
- Pubchem Id
- 440936
- Smiles Canonical
- OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C12H16O7
- Molecular Weight
- 272.2530
- Inchikey
- BJRNKVDFDLYUGJ-RMPHRYRLSA-N
- Inchi
- InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- 497-76-7
- Ob Score
- 6.8156
- Mol Logp
- -1.4291
- Num H Donors
- 5
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4570
- Polar Surface Area
- 119.6100
- Molecular Volume
- 207.1700
- Alogp
- -0.5840
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Arbutin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Arbutin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Arbutin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
arbutin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
α-Arbutin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
莲子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Nelumbo nucifera Gaertn
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
4-Hydroxyphenyl beta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Hydroxyphenyl beta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
497-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
497-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1OOCP4
Role
alias
Source
TCMBank
Preferred
No
Name
Arbutin
Role
alias
Source
TCMBank
Preferred
No
Name
Arbutine
Role
alias
Source
HERB_v2
Preferred
No
Name
Arbutine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arbutoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Arbutoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ursin
Role
alias
Source
HERB_v2
Preferred
No
Name
Uvasol
Role
alias
Source
HERB_v2
Preferred
No
Name
Uvasol
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC5239485
Role
alias
Source
TCMBank
Preferred
No
Name
beta-Arbutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-Arbutin
Role
alias
Source
HERB_v2
Preferred
No
Name
ericolin
Role
alias
Source
TCMBank
Preferred
No
Name
p-Arbutin
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Arbutin
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Hydroxyphenyl beta-D-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Hydroxyphenyl beta-D-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
14.收涩药(17-17)
Role
level1_name
Source
TCMBank
Preferred
No
Name
astringent medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.固精缩尿止带药(6-6)
Role
level2_name
Source
TCMBank
Preferred
No
Name
secure essence, reduce urination and check vaginal discharge
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
α-Arbutin莲子Nelumbo nucifera Gaertn(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-(4-hydroxyphenoxy)oxane-3,4,5-triol4-Hydroxyphenyl beta-D-glucopyranoside497-76-7AC1OOCP4ArbutineArbutosideUrsinUvasolZINC5239485beta-Arbutinericolinp-Arbutinp-Hydroxyphenyl beta-D-glucoside14.收涩药(17-17)astringent medicinal3.固精缩尿止带药(6-6)secure essence, reduce urination and check vaginal discharge
Cross References
Trusted external identifiers retained for this final record.
Cas
497-76-7
Hit
C0918
Herb
HBIN016600
Npass
NPC142319
Tcmid
1618
Tcmsp
MOL000578MOL002815
Sym Map
SMIT00061
Tcm Id
1093610937109381093911456114571145815166151671768217683195666713
Pub Chem
440936
Tcmbank
TCMBANKIN036943
Drug Bank
DB11217
Etcm Ingredient
α-Arbutin
Itcmdb Generated
ITX-INGREDIENT-B896CEAC4948
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.22109
Jx
1.96554
Jy
2.11775
Bic
0.71207
Cic
1.02683
Phi
4.47951
Sic
0.75827
Log D
-0.586
Sc 0
19
Sc 1
20
Sc 2
28
Type
Other ingredients
Alog P
-0.584
Chi 0
13.9912
Chi 1
9.02407
Chi 2
8.10306
In Ch I
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Mol Wt
272.253
Pmi X
113.375
Cas Id
497-76-7
Energy
14.93
Sc 3 C
7
Sc 3 P
36
Smiles
c1([H])c(O[H])c([H])c([H])c(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])c1[H]
Zagreb
96
37 Flag
37
Chi 3 C
1.40348
Chi 3 P
7.04721
Chi V 0
9.95582
Chi V 1
5.78861
Chi V 2
4.30902
C Count
12
Kappa 1
15.39
Kappa 2
6.6352
Kappa 3
3.55555
Mol Log P
-1.4291
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
61.877
Chi 3 Ch
0
Dipole X
-1.05736
Dipole Y
2.24154
Dipole Z
0.19338
Iac Mean
1.51011
In Ch Ikey
BJRNKVDFDLYUGJ-RMPHRYRLSA-N
Is Chiral
0
Ob Score
6.8156299086.815636.816
Suppress
0
Tcm Name
莲子
Chi V 3 C
0.55255
Chi V 3 P
2.9374
Es Sum D O
0
Es Sum T N
0
E Adj Equ
233.696
E Adj Mag
325.212
Hba Count
2
Hbd Count
5
Iac Total
52.8539
Jurs Rasa
0.44871
Jurs Rncg
0.14652
Jurs Rncs
6.1857
Jurs Rpcg
0.21708
Jurs Rpcs
1.31081
Jurs Rpsa
0.55128
Jurs Sasa
429.531
Jurs Tasa
192.738
Jurs Tpsa
236.793
Num Atoms
19
Num Bonds
20
Num Rings
2
Shadow Xy
71.4779
Shadow Xz
44.6844
Shadow Yz
30.4163
Shadow Nu
2.68168
Tcm Name2
Nelumbo nucifera Gaertn
V Adj Equ
181.343
V Adj Mag
212.877
Mol2 Path
/TCM_database/14.收涩药(17-17)/3.固精缩尿止带药(6-6)/莲子/Nelumbo nucifera Gaertn/Structure/arbutin.mol2
Chi V 3 Ch
0
Dipole Mag
2.48594
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
47.068
Es Sum Ss O
10.477
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
14.3512
Kappa 2 Am
5.93054
Kappa 3 Am
3.09719
Num Hdonors
5
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
5.686
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.364
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.632
Jurs Dpsa 3
101.182
Jurs Fnsa 1
0.79757
Jurs Fnsa 2
-2.14216
Jurs Fnsa 3
-0.21524
Jurs Fpsa 1
0.20242
Jurs Fpsa 2
0.1791
Jurs Fpsa 3
0.02032
Jurs Pnsa 1
342.581
Jurs Pnsa 2
-920.121
Jurs Pnsa 3
-92.4517
Jurs Ppsa 1
86.9494
Jurs Ppsa 3
8.73047
Jurs Wnsa 1
147.149
Jurs Wnsa 2
-395.22
Jurs Wnsa 3
-39.7109
Jurs Wpsa 1
37.3475
Jurs Wpsa 3
3.75
Num Pi Bonds
0
Tcm Name En
Nelumbo nucifera Gaertn
Level1 Name
14.收涩药(17-17)
Level2 Name
3.固精缩尿止带药(6-6)
Admet Psa 2 D
121.937
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
5
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.514
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.584
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
5
Admet Alog P98
-0.584
Admet Ext Ppb
-19.6358
Drug Likeness
0.457
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
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
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
7
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
19
Rad Of Gyration
2.95362
Shadow Xyfrac
0.59738
Shadow Xzfrac
0.71815
Shadow Yzfrac
0.6817
Strain Energy
17.3
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
272.09
Molecular Sasa
431.17
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.9173
Shadow Ylength
9.26289
Shadow Zlength
4.81687
Level1 Name En
astringent medicinal
Level2 Name En
secure essence, reduce urination and check vaginal discharge
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
377.661
Molecule Weight
272.28
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.84826
Admet Solubility
-0.142
Canonical Smiles
C1=CC(=CC=C1O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
497-76-7ArbutosideUrsinUvasolbeta-Arbutinp-Arbutin4-Hydroxyphenyl beta-D-glucopyranosidep-Hydroxyphenyl beta-D-glucosideArbutine
Minimized Energy
-2.37
Molecular Weight
272.090
Molecular Volume
207.17
Molecular Weight
272.251
Molecule Formula
C12H16O7
Num Macro Chains
0
Molecular Formula
C12H16O7
Molecular Formula
C12H16O7
Molecular Formula
C12H16O7
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
19
Num Explicit Bonds
20
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
206.221
Num Bridge Head Atoms
0
Num Chain Assemblies
6
Num Meso Stereo Atoms
0
Molecular Solubility
-0.677
Admet Ext Hepatotoxic
-4.6166
Admet Unknown Alog P98
0
Molecular Surface Area
258.61
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
119.61
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.478
Admet Ext Ppb Applicability#Md
12.2689
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.6873
Admet Ext Ppb Applicability#Mdpvalue
0.049819
Molecular Fractional Polar Surface Area
0.462
Admet Ext Hepatotoxic Applicability#Md
10.5285
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000633
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.024867
Quantitative Estimate Of Drug Likeness（Qed）
0.457