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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 14454
- Core Entity Id
- 19231
- Source Entity Count
- 1
- Preferred Name
- Cimidahurinine
- Name En
- Pubchem Id
- 5315870
- Smiles Canonical
- OCCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
- Molecular Formula
- C14H20O8
- Molecular Weight
- 316.3060
- Inchikey
- QOGCASCQGJEYDO-RKQHYHRCSA-N
- Inchi
- InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
- Cas Id
- 142542-89-0
- Ob Score
- 10.3552
- Mol Logp
- -1.8943
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3700
- Polar Surface Area
- 139.8400
- Molecular Volume
- 243.1800
- Alogp
- -0.8680
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cimidahurinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cimidahurinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Cimidahurinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cimidahurinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Cimidahurinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
兴安升麻
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XING AN SHENG MA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Dahurian Bugbane
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
142542-89-0
Role
alias
Source
HERB_v2
Preferred
No
Name
142542-89-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxytyrosol 3-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Hydroxytyrosol 3-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
CIMIDAHURNINE
Role
alias
Source
HERB_v2
Preferred
No
Name
CIMIDAHURNINE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cimidahurinin
Role
alias
Source
HERB_v2
Preferred
No
Name
Cimidahurinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
J88XB1FJ39
Role
alias
Source
HERB_v2
Preferred
No
Name
J88XB1FJ39
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmanthuside F
Role
alias
Source
itcmdb_public
Preferred
No
Name
Osmanthuside F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J88XB1FJ39
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-J88XB1FJ39
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranoside, 2-hydroxy-5-(2-hydroxyethyl)phenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranoside, 2-hydroxy-5-(2-hydroxyethyl)phenyl
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
兴安升麻XING AN SHENG MADahurian Bugbane(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol142542-89-03-Hydroxytyrosol 3-O-glucosideCIMIDAHURNINECimidahurininJ88XB1FJ39Osmanthuside FUNII-J88XB1FJ39beta-D-Glucopyranoside, 2-hydroxy-5-(2-hydroxyethyl)phenyl
Cross References
Trusted external identifiers retained for this final record.
Cas
142542-89-0157414-08-9
Herb
HBIN020574
Npass
NPC71985
Tcmid
36533654
Tcmsp
MOL005158MOL012058
Sym Map
SMIT06957SMIT12871
Tcm Id
57005701
Pub Chem
5315870
Tcmbank
TCMBANKIN055422
Etcm Ingredient
Cimidahurinine
Itcmdb Generated
ITX-INGREDIENT-1B1B33235438ITX-INGREDIENT-CBB963B8EFB0
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75444
Jx
2.04997
Jy
2.19979
Bic
0.79874
Cic
0.70499
Phi
5.83984
Sic
0.84191
Log D
-0.871
Sc 0
22
Sc 1
23
Sc 2
32
Type
Other ingredients
Alog P
-0.868
Chi 0
16.2756
Chi 1
10.4728
Chi 2
9.18227
In Ch I
InChI=1S/C14H20O8/c15-4-3-7-1-2-8(17)9(5-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-2,5,10-20H,3-4,6H2/t10-,11-,12+,13-,14-/m1/s1
Mol Wt
316.306
Pmi X
222.294
Cas Id
142542-89-0157414-08-9
Energy
16.78
Sc 3 C
8
Sc 3 P
42
Smiles
c1(O[C@@]2([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O2)c([H])c(C([H])([H])C([H])([H])O[H])c([H])c([H])c1O[H]
Zagreb
110
Chi 3 C
1.51717
Chi 3 P
8.0492
Chi V 0
11.7399
Chi V 1
6.87505
Chi V 2
5.09081
Kappa 1
18.3403
Kappa 2
8.20312
Kappa 3
4.30839
Mol Log P
-1.8943
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
73.447
Chi 3 Ch
0
Dipole X
2.69538
Dipole Y
1.53401
Dipole Z
-0.10138
Iac Mean
1.4937
In Ch Ikey
QOGCASCQGJEYDO-RKQHYHRCSA-N
Is Chiral
0
Ob Score
10.3552359710.35523597;9.828562416
Suppress
0
Tcm Name
兴安升麻
Chi V 3 C
0.6513
Chi V 3 P
3.51626
Es Sum D O
0
Es Sum T N
0
E Adj Equ
281.523
E Adj Mag
384
Hba Count
2
Hbd Count
6
Iac Total
62.7358
Jurs Rasa
0.44575
Jurs Rncg
0.12702
Jurs Rncs
6.26074
Jurs Rpcg
0.1937
Jurs Rpcs
1.45032
Jurs Rpsa
0.55424
Jurs Sasa
467.061
Jurs Tasa
208.196
Jurs Tpsa
258.865
Num Atoms
22
Num Bonds
23
Num Rings
2
Shadow Xy
85.3478
Shadow Xz
40.4976
Shadow Yz
36.5726
Shadow Nu
2.56034
Tcm Name2
XING AN SHENG MA
V Adj Equ
219.289
V Adj Mag
254.084
Mol2 Path
/TCM_database/2003_3d_all/1410.mol2
Reference
294
Chi V 3 Ch
0
Dipole Mag
3.10299
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
57.053
Es Sum Ss O
10.546
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.257
Kappa 2 Am
7.44491
Kappa 3 Am
3.82234
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
4.433
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.48
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
-261.28
Jurs Dpsa 3
111.86
Jurs Fnsa 1
0.7797
Jurs Fnsa 2
-2.43079
Jurs Fnsa 3
-0.21792
Jurs Fpsa 1
0.22029
Jurs Fpsa 2
0.21858
Jurs Fpsa 3
0.02158
Jurs Pnsa 1
364.171
Jurs Pnsa 2
-1135.32
Jurs Pnsa 3
-101.779
Jurs Ppsa 1
102.89
Jurs Ppsa 3
10.0807
Jurs Wnsa 1
170.09
Jurs Wnsa 2
-530.265
Jurs Wnsa 3
-47.5369
Jurs Wpsa 1
48.056
Jurs Wpsa 3
4.7083
Num Pi Bonds
0
Tcm Name En
Dahurian Bugbane
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
-0.295
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.053
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
-0.868
Admet Ext Ppb
-18.2917
Drug Likeness
0.37
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
20
Num Ring Bonds
12
Organic Count
22
Rad Of Gyration
2.71963
Shadow Xyfrac
0.65968
Shadow Xzfrac
0.71243
Shadow Yzfrac
0.72376
Strain Energy
18.72
Es Count Ss Ch2
3
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
316.116
Molecular Sasa
490.365
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.064
Shadow Ylength
10.7242
Shadow Zlength
4.71188
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1CCO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
Molecular Savol
427.816
Molecule Weight
316.34
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.67889
Admet Solubility
-0.174
Canonical Smiles
C1=CC(=C(C=C1CCO)OC2C(C(C(C(O2)CO)O)O)O)O
Herb Alias Names
142542-89-03-Hydroxytyrosol 3-O-glucosideOsmanthuside FCimidahurininUNII-J88XB1FJ39J88XB1FJ39(2S,3R,4S,5S,6R)-2-[2-hydroxy-5-(2-hydroxyethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triolbeta-D-Glucopyranoside, 2-hydroxy-5-(2-hydroxyethyl)phenylCIMIDAHURNINE
Minimized Energy
-1.94
Molecular Weight
316.120
Molecular Volume
243.18
Molecular Weight
316.304
Num Macro Chains
0
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Molecular Formula
C14H20O8
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
22
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
7
Num Meso Stereo Atoms
0
Molecular Solubility
-0.724
Admet Ext Hepatotoxic
-8.36281
Admet Unknown Alog P98
0
Molecular Surface Area
307.17
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
0.492
Admet Ext Ppb Applicability#Md
12.3622
Fda Maximum Daily Dose (Fdamdd)
0.004
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.5083
Admet Ext Ppb Applicability#Mdpvalue
0.039059
Molecular Fractional Polar Surface Area
0.455
Admet Ext Hepatotoxic Applicability#Md
9.90659
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000001
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.109607
Quantitative Estimate Of Drug Likeness（Qed）
0.370