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Herb: 6Ingredient: 1Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36798
- Core Entity Id
- 44099
- Source Entity Count
- 1
- Preferred Name
- Woodorien
- Name En
- Pubchem Id
- 192694
- Smiles Canonical
- COC(=O)C1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C14H18O9
- Molecular Weight
- 330.2890
- Inchikey
- PXDASGXIBCEXNH-YGEZULPYSA-N
- Inchi
- InChI=1S/C14H18O9/c1-21-13(20)6-2-3-7(16)8(4-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1
- Isomeric Smiles
- COC(=O)C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -1.6425
- Num H Donors
- 5
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4100
- Polar Surface Area
- 145.9100
- Molecular Volume
- 244.5500
- Alogp
- -0.7290
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Woodorien
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Woodorien
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Woodorien
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Woodorien
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
woodorien
Role
preferred
Source
TCMBank
Preferred
Yes
Name
155112-92-8
Role
alias
Source
HERB_v2
Preferred
No
Name
155112-92-8
Role
alias
Source
TCMBank
Preferred
No
Name
155112-92-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-d-glucopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L4URU
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q5ZJK
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3-(beta-D-glucopyranosyloxy)-4-hydroxy-, methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzoic acid, 3-(beta-D-glucopyranosyloxy)-4-hydroxy-, methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
Benzoic acid, 3-(beta-D-glucopyranosyloxy)-4-hydroxy-, methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0092529
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0092529
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70935138
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID70935138
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-111801
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-111801
Role
alias
Source
HERB_v2
Preferred
No
Name
METHYL 4-HYDROXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZOATE
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-(beta-D-glucopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl 3-(beta-D-glucopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl 3-(beta-D-glucopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(hexopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl 3-(hexopyranosyloxy)-4-hydroxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Woodorien
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 3-(
Role
alias
Source
TCMBank
Preferred
No
Name
methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dihydroxybenzoic acid; 3-o-beta-d-glucopyranoside,me ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
东方狗脊
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DONG FANG GOU JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Oriental Chain Fern
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
155112-92-8A-d-glucopyranosyloxy)-4-hydroxybenzoateAC1L4URUAC1Q5ZJKBenzoic acid, 3-(beta-D-glucopyranosyloxy)-4-hydroxy-, methyl esterCS-0092529DTXSID70935138HY-111801METHYL 4-HYDROXY-3-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}BENZOATEMethyl 3-(beta-D-glucopyranosyloxy)-4-hydroxybenzoateMethyl 3-(hexopyranosyloxy)-4-hydroxybenzoatemethyl 3-(methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate3,4-dihydroxybenzoic acid; 3-o-beta-d-glucopyranoside,me ester东方狗脊DONG FANG GOU JIOriental Chain Fern
Cross References
Trusted external identifiers retained for this final record.
Cas
155112-92-8
Herb
HBIN048377HBIN007392
Npass
NPC200855
Tcmid
22705
Sym Map
SMIT18229
Tcm Id
8283
Pub Chem
19269449824629
Tcmbank
TCMBANKIN032222TCMBANKIN028139TCMBANKIN057585
Etcm Ingredient
Woodorien
Itcmdb Generated
ITX-INGREDIENT-0CC99A39563CITX-INGREDIENT-03FDB0187B72
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.84922
Jx
2.08751
Jy
2.25937
Bic
0.80069
Cic
0.67433
Phi
5.78506
Sic
0.85092
Log D
-0.87
Sc 0
23
Sc 1
24
Sc 2
34
Type
Other ingredients
Alog P
-0.729
Chi 0
17.1459
Chi 1
10.8834
Chi 2
9.67319
In Ch I
InChI=1S/C14H18O9/c1-21-13(20)6-2-3-7(16)8(4-6)22-14-12(19)11(18)10(17)9(5-15)23-14/h2-4,9-12,14-19H,5H2,1H3/t9-,10-,11+,12-,14-/m1/s1
Mol Wt
330.289
Pmi X
135.696
Energy
20.16
Sc 3 C
9
Sc 3 P
45
Smiles
COC(=O)C1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Zagreb
116
Chi 3 C
1.71542
Chi 3 P
8.73292
Chi V 0
12.195
Chi V 1
6.77177
Chi V 2
4.98921
Kappa 1
19.3264
Kappa 2
8.39273
Kappa 3
4.34567
Mol Log P
-1.6425
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.404
Chi 3 Ch
0
Dipole X
2.65662
Dipole Y
-8.30904
Dipole Z
-0.58415
Iac Mean
1.53094
In Ch Ikey
PXDASGXIBCEXNH-YGEZULPYSA-N
Is Chiral
0
Suppress
0
Tcm Name
东方狗脊
Chi V 3 C
0.65845
Chi V 3 P
3.47247
Es Sum D O
11.48
Es Sum T N
0
E Adj Equ
301.678
E Adj Mag
413.947
Hba Count
4
Hbd Count
5
Iac Total
62.7687
Jurs Rasa
0.47558
Jurs Rncg
0.12185
Jurs Rncs
4.7003
Jurs Rpcg
0.21932
Jurs Rpcs
1.907
Jurs Rpsa
0.52441
Jurs Sasa
490.588
Jurs Tasa
233.314
Jurs Tpsa
257.274
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
86.3633
Shadow Xz
53.695
Shadow Yz
31.4128
Shadow Nu
3.25842
Tcm Name2
DONG FANG GOU JI
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/8979.mol2
Reference
964
Chi V 3 Ch
0
Dipole Mag
8.74293
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
48.136
Es Sum Ss O
14.973
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.9166
Kappa 2 Am
7.42643
Kappa 3 Am
3.73665
Num Hdonors
5
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
3.662
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.448
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.664
Es Sum S Ch3
1.187
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-160.664
Jurs Dpsa 3
106.224
Jurs Fnsa 1
0.66374
Jurs Fnsa 2
-2.14365
Jurs Fnsa 3
-0.18648
Jurs Fpsa 1
0.33625
Jurs Fpsa 2
0.44841
Jurs Fpsa 3
0.03004
Jurs Pnsa 1
325.626
Jurs Pnsa 2
-1051.65
Jurs Pnsa 3
-91.4835
Jurs Ppsa 1
164.962
Jurs Ppsa 3
14.741
Jurs Wnsa 1
159.748
Jurs Wnsa 2
-515.925
Jurs Wnsa 3
-44.8807
Jurs Wpsa 1
80.9286
Jurs Wpsa 3
7.23176
Num Pi Bonds
0
Tcm Name En
Oriental Chain Fern
Admet Psa 2 D
148.168
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
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.613
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.386
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
9
Num H Donors
5
Admet Alog P98
-0.729
Admet Ext Ppb
-18.0215
Drug Likeness
0.41
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
1
Es Count S Ch3
1
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
9
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
12
Organic Count
23
Rad Of Gyration
3.26475
Shadow Xyfrac
0.58739
Shadow Xzfrac
0.70177
Shadow Yzfrac
0.69617
Strain Energy
20.09
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
330.095
Molecular Sasa
492.73
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.7897
Shadow Ylength
9.31162
Shadow Zlength
4.84579
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
432.478
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
9
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.53275
Admet Solubility
-0.837
Canonical Smiles
COC(=O)C1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
155112-92-8methyl 4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoateMethyl 3-(beta-D-glucopyranosyloxy)-4-hydroxybenzoateBenzoic acid, 3-(beta-D-glucopyranosyloxy)-4-hydroxy-, methyl estermethyl 4-hydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybenzoateDTXSID70935138HY-111801CS-0092529Methyl 3-(hexopyranosyloxy)-4-hydroxybenzoate
Minimized Energy
0.07
Molecular Weight
330.100
Molecular Volume
244.55
Molecular Weight
330.29 g/mol
Num Macro Chains
0
Molecular Formula
C14H18O9
Molecular Formula
C14H18O9
Molecular Formula
C14H18O9
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
239.09
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.984
Admet Ext Hepatotoxic
-9.89675
Admet Unknown Alog P98
0
Molecular Surface Area
318.6
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
9
Molecular Polar Surface Area
145.91
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.485
Admet Ext Ppb Applicability#Md
13.8799
Fda Maximum Daily Dose (Fdamdd)
0.003
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.1479
Admet Ext Ppb Applicability#Mdpvalue
0.000178
Molecular Fractional Polar Surface Area
0.457
Admet Ext Hepatotoxic Applicability#Md
12.0103
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000155
Quantitative Estimate Of Drug Likeness（Qed）
0.410