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Herb: 5Ingredient: 1Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29698
- Core Entity Id
- 36193
- Source Entity Count
- 1
- Preferred Name
- Phlorin
- Name En
- Pubchem Id
- 12314169
- Smiles Canonical
- C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O
- Molecular Formula
- C12H16O8
- Molecular Weight
- 288.2520
- Inchikey
- WXTPOHDTGNYFSB-RMPHRYRLSA-N
- Inchi
- InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
- Isomeric Smiles
- C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.7235
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3860
- Polar Surface Area
- 139.8400
- Molecular Volume
- 213.6800
- Alogp
- -0.8260
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phlorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phlorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phlorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Phlorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Phloroglucinol-3-o-beta-d-glucopyranoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phloroglucinol-3-o-beta-d-glucopyranoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
phloroglucinol-3-O-β-D-glucopyranoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鸡嗉子;庵摩勒;甜橙
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI SU ZI;AN MO LE;TIAN CHENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Evergreen Dogwood;Emblic Leafflower;Sweet Orange
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
28217-60-9
Role
alias
Source
HERB_v2
Preferred
No
Name
28217-60-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,5-Dihydroxyphenyl I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3,5-Dihydroxyphenyl I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948575
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948575
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901279756
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID901279756
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9709
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9709
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3079
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N3079
Role
alias
Source
HERB_v2
Preferred
No
Name
Phlorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phlorin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8657183
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8657183
Role
alias
Source
HERB_v2
Preferred
No
Name
phlorin
Role
alias
Source
TCMBank
Preferred
No
Name
phloroglucinol 1-beta-d-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
phloroglucinol 1-beta-d-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phloroglucinol-3-o-beta-d-glucopyranosidephloroglucinol-3-O-β-D-glucopyranoside鸡嗉子;庵摩勒;甜橙JI SU ZI;AN MO LE;TIAN CHENGEvergreen Dogwood;Emblic Leafflower;Sweet Orange(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol28217-60-93,5-Dihydroxyphenyl I(2)-D-glucopyranosideAKOS032948575DTXSID901279756FS-9709HY-N3079SCHEMBL8657183phloroglucinol 1-beta-d-glucopyranoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN039579HBIN039583
Npass
NPC230573
Tcmid
1715736370
Pub Chem
12314169476785
Tcmbank
TCMBANKIN056941TCMBANKIN058086
Etcm Ingredient
Phlorin
Itcmdb Generated
ITX-INGREDIENT-AA32249CFDEBITX-INGREDIENT-F9A80C47BE49
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.30869
Jx
2.02259
Jy
2.1868
Bic
0.72164
Cic
1.01323
Phi
4.68017
Sic
0.76556
Log D
-0.867
Sc 0
20
Sc 1
21
Sc 2
30
Alog P
-0.826
Chi 0
14.8614
Chi 1
9.41792
Chi 2
8.76063
In Ch I
InChI=1S/C12H16O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-5(14)1-6(15)3-7/h1-3,8-18H,4H2/t8-,9-,10+,11-,12-/m1/s1
Mol Wt
288.252
Pmi X
135.711
Energy
16.75
Sc 3 C
8
Sc 3 P
38
Smiles
C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)OO1[C@@]([H])(Oc2c([H])c(O[H])c([H])c(O[H])c2[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])C([H])([H])O[H]
Zagreb
102
Chi 3 C
1.69215
Chi 3 P
7.18793
Chi V 0
10.3257
Chi V 1
5.9229
Chi V 2
4.50023
Kappa 1
16.3719
Kappa 2
6.84
Kappa 3
3.8144
Mol Log P
-1.7235
Sc 3 Ch
0
Alog P Mr
63.571
Chi 3 Ch
0
Dipole X
-2.361
Dipole Y
0.11461
Dipole Z
0.1637
Iac Mean
1.53049
In Ch Ikey
WXTPOHDTGNYFSB-RMPHRYRLSA-N
Is Chiral
0
Tcm Name
鸡嗉子;庵摩勒;甜橙
Chi V 3 C
0.62709
Chi V 3 P
2.97673
Es Sum D O
0
Es Sum T N
0
E Adj Equ
253.051
E Adj Mag
354.413
Hba Count
2
Hbd Count
6
Iac Total
55.0977
Jurs Rasa
0.36835
Jurs Rncg
0.13415
Jurs Rncs
5.031
Jurs Rpcg
0.19776
Jurs Rpcs
1.28964
Jurs Rpsa
0.63164
Jurs Sasa
438.661
Jurs Tasa
161.581
Jurs Tpsa
277.08
Num Atoms
20
Num Bonds
21
Num Rings
2
Shadow Xy
75.1101
Shadow Xz
43.4227
Shadow Yz
31.7325
Shadow Nu
2.61543
Tcm Name2
JI SU ZI;AN MO LE;TIAN CHENG
V Adj Equ
193.859
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/6809.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
2.36944
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
56.581
Es Sum Ss O
10.324
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.2919
Kappa 2 Am
6.12111
Kappa 3 Am
3.33516
Num Hdonors
6
Num Chains
7
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
3.419
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.527
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
-246.406
Jurs Dpsa 3
113.379
Jurs Fnsa 1
0.78086
Jurs Fnsa 2
-2.29067
Jurs Fnsa 3
-0.23664
Jurs Fpsa 1
0.21913
Jurs Fpsa 2
0.21284
Jurs Fpsa 3
0.02183
Jurs Pnsa 1
342.534
Jurs Pnsa 2
-1004.83
Jurs Pnsa 3
-103.801
Jurs Ppsa 1
96.1274
Jurs Ppsa 3
9.57788
Jurs Wnsa 1
150.256
Jurs Wnsa 2
-440.778
Jurs Wnsa 3
-45.5335
Jurs Wpsa 1
42.1673
Jurs Wpsa 3
4.20144
Num Pi Bonds
0
Tcm Name En
Evergreen Dogwood;Emblic Leafflower;Sweet Orange
Admet Psa 2 D
142.753
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.574
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.059
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
-0.826
Admet Ext Ppb
-19.5484
Drug Likeness
0.386
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
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
8
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
12
Organic Count
20
Rad Of Gyration
2.71936
Shadow Xyfrac
0.63696
Shadow Xzfrac
0.69875
Shadow Yzfrac
0.70382
Strain Energy
19.05
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
288.085
Molecular Sasa
440.805
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.7488
Shadow Ylength
9.24934
Shadow Zlength
4.87444
Admet Bbb Level
4
Isomeric Smiles
C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
386.793
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.73441
Admet Solubility
-0.369
Canonical Smiles
C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
28217-60-9(2S,3R,4S,5S,6R)-2-(3,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triolSCHEMBL8657183DTXSID901279756HY-N3079AKOS032948575FS-9709phloroglucinol 1-beta-d-glucopyranoside3,5-Dihydroxyphenyl I(2)-D-glucopyranoside
Minimized Energy
-2.3
Molecular Weight
288.080
Molecular Volume
213.68
Molecular Weight
288.25 g/mol288.251
Num Macro Chains
0
Molecular Formula
C12H16O8
Molecular Formula
C12H16O8
Molecular Formula
C12H16O8
Num Rotatable Bonds
3
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
20
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
3
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.228
Admet Ext Hepatotoxic
-4.60457
Admet Unknown Alog P98
0
Molecular Surface Area
269.94
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
139.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.548
Admet Ext Ppb Applicability#Md
12.3484
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
19.7187
Admet Ext Ppb Applicability#Mdpvalue
0.040513
Molecular Fractional Polar Surface Area
0.518
Admet Ext Hepatotoxic Applicability#Md
12.8055
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000005
Quantitative Estimate Of Drug Likeness（Qed）
0.386