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Herb: 9Ingredient: 1Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32016
- Core Entity Id
- 38775
- Source Entity Count
- 1
- Preferred Name
- Rosin
- Name En
- Pubchem Id
- 5280656
- Smiles Canonical
- C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.3190
- Inchikey
- KHPCPRHQVVSZAH-GUNCLKARSA-N
- Inchi
- InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1
- Isomeric Smiles
- C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.4837
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.5850
- Polar Surface Area
- 99.3800
- Molecular Volume
- 236.3200
- Alogp
- -0.0540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
rosin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
rosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2E)-3-phenylprop-2-en-1-yl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
3-Phenyl-2-propenylbeta-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Phenyl-2-propenylbeta-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
3-Phenylallyl beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
306P805
Role
alias
Source
TCMBank
Preferred
No
Name
69306-80-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
69306-80-5
Role
alias
Source
HERB_v2
Preferred
No
Name
69306-80-5
Role
alias
Source
TCMBank
Preferred
No
Name
85026-55-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
85026-55-7
Role
alias
Source
TCMBank
Preferred
No
Name
85026-55-7
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQXDH
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-47988
Role
alias
Source
TCMBank
Preferred
No
Name
AK109412
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS016009311
Role
alias
Source
TCMBank
Preferred
No
Name
AN-35731
Role
alias
Source
TCMBank
Preferred
No
Name
BG01588641
Role
alias
Source
TCMBank
Preferred
No
Name
CHINESE ROSIN W
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHINESE ROSIN W
Role
alias
Source
HERB_v2
Preferred
No
Name
Colophony
Role
alias
Source
TCMBank
Preferred
No
Name
KB-295943
Role
alias
Source
TCMBank
Preferred
No
Name
KHPCPRHQVVSZAH-GUNCLKARSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-019-937-076
Role
alias
Source
TCMBank
Preferred
No
Name
N2694
Role
alias
Source
TCMBank
Preferred
No
Name
NP-016058
Role
alias
Source
TCMBank
Preferred
No
Name
Q-100859
Role
alias
Source
TCMBank
Preferred
No
Name
ROSIN
Role
alias
Source
TCMBank
Preferred
No
Name
ROSIN (CHEMICAL)
Role
alias
Source
TCMBank
Preferred
No
Name
ROSIN (CHEMICAL)
Role
alias
Source
HERB_v2
Preferred
No
Name
ROSIN (CHEMICAL)
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROSIN X
Role
alias
Source
itcmdb_public
Preferred
No
Name
ROSIN X
Role
alias
Source
HERB_v2
Preferred
No
Name
Rosin soap (disproportionated) solution
Role
alias
Source
TCMBank
Preferred
No
Name
Rosin, >=95% (HPLC)
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15641934
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL15641935
Role
alias
Source
TCMBank
Preferred
No
Name
SVS3GU8AY8
Role
alias
Source
HERB_v2
Preferred
No
Name
SVS3GU8AY8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SVS3GU8AY8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-SVS3GU8AY8
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC4096342
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 3-phenyl-2-propenyl, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside,(2E)-3-phenyl-2-propenyl
Role
alias
Source
TCMBank
Preferred
No
Name
trans-Cinnamyl ?-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
phenylpropenoids rosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2E)-3-phenylprop-2-en-1-yl beta-D-glucopyranoside(2R,3R,4S,5S,6R)-2-[(E)-cinnamyl]oxy-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triol(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2E)-3-phenylprop-2-en-1-yl]oxy}oxane-3,4,5-triol3-Phenyl-2-propenyl beta-D-glucopyranoside3-Phenyl-2-propenylbeta-D-glucopyranoside3-Phenylallyl beta-D-glucopyranoside306P80569306-80-585026-55-7AC1NQXDHAJ-47988AK109412AKOS016009311AN-35731BG01588641CHINESE ROSIN WColophonyKB-295943KHPCPRHQVVSZAH-GUNCLKARSA-NMolPort-019-937-076N2694NP-016058Q-100859ROSIN (CHEMICAL)ROSIN XRosin soap (disproportionated) solutionRosin, >=95% (HPLC)SCHEMBL15641934SCHEMBL15641935SVS3GU8AY8UNII-SVS3GU8AY8ZINC4096342beta-D-Glucopyranoside, 3-phenyl-2-propenyl, (E)-beta-D-Glucopyranoside,(2E)-3-phenyl-2-propenyltrans-Cinnamyl ?-D-glucopyranosidephenylpropenoids rosin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042427HBIN042428
Npass
NPC306255
Tcmid
2500240913
Sym Map
SMIT18749
Pub Chem
5280656
Tcmbank
TCMBANKIN002656TCMBANKIN058313TCMBANKIN025561
Etcm Ingredient
rosinphenylpropenoids rosin
Itcmdb Generated
ITX-INGREDIENT-1E7587068C32ITX-INGREDIENT-419C272DC985ITX-INGREDIENT-81DB57D327C4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.42733
Jx
1.77065
Jy
1.88568
Bic
0.72915
Cic
0.96498
Phi
5.86363
Sic
0.7803
Log D
-0.054
Sc 0
21
Sc 1
22
Sc 2
29
Type
Blood ingredients,Other ingredients
Alog P
-0.054
Chi 0
15.2423
Chi 1
10.1302
Chi 2
8.52995
In Ch I
InChI=1S/C15H20O6/c16-9-11-12(17)13(18)14(19)15(21-11)20-8-4-7-10-5-2-1-3-6-10/h1-7,11-19H,8-9H2/b7-4+/t11-,12-,13+,14-,15-/m1/s1
Mol Wt
296.319
Pmi X
110.377
Energy
14.43
Sc 3 C
6
Sc 3 P
37
Smiles
C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O
Zagreb
102
37 Flag
37
Chi 3 C
1.1148
Chi 3 P
7.43773
Chi V 0
11.4478
Chi V 1
6.76912
Chi V 2
4.84366
C Count
15
Kappa 1
17.3554
Kappa 2
8.58501
Kappa 3
4.73338
Mol Log P
-0.4837
N Count
0
O Count
6
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
75.605
Chi 3 Ch
0
Dipole X
5.83298
Dipole Y
1.37893
Dipole Z
-0.20168
Iac Mean
1.44165
In Ch Ikey
KHPCPRHQVVSZAH-GUNCLKARSA-N
Is Chiral
0
Suppress
0
Tcm Name
红景天
Admet Bbb
-1.771
Chi V 3 C
0.5062
Chi V 3 P
3.31503
Es Sum D O
0
Es Sum T N
0
E Adj Equ
255.981
E Adj Mag
339.763
Hba Count
2
Hbd Count
4
Iac Total
59.1079
Jurs Rasa
0.6137
Jurs Rncg
0.14701
Jurs Rncs
7.18318
Jurs Rpcg
0.23403
Jurs Rpcs
1.80879
Jurs Rpsa
0.38629
Jurs Sasa
499.816
Jurs Tasa
306.738
Jurs Tpsa
193.077
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
83.2835
Shadow Xz
50.4818
Shadow Yz
28.6078
Shadow Nu
3.94335
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/13.补虚药(60-62)/1.补气药(15-15)/红景天/3D/phenylpropenoids rosin.mol2
Chi V 3 Ch
0
Dipole Mag
5.99715
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
38.073
Es Sum Ss O
10.543
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.0968
Kappa 2 Am
7.64974
Kappa 3 Am
4.10161
Num Hdonors
4
Num Chains
5
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
9.617
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
1.009
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.598
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
-304.662
Jurs Dpsa 3
95.9359
Jurs Fnsa 1
0.80477
Jurs Fnsa 2
-2.15405
Jurs Fnsa 3
-0.17265
Jurs Fpsa 1
0.19522
Jurs Fpsa 2
0.15564
Jurs Fpsa 3
0.0193
Jurs Pnsa 1
402.239
Jurs Pnsa 2
-1076.63
Jurs Pnsa 3
-86.2891
Jurs Ppsa 1
97.5766
Jurs Ppsa 3
9.64675
Jurs Wnsa 1
201.045
Jurs Wnsa 2
-538.114
Jurs Wnsa 3
-43.1287
Jurs Wpsa 1
48.7703
Jurs Wpsa 3
4.82159
Num Pi Bonds
0
Tcm Name En
Rhodiola rosea
Level1 Name
13.补虚药(60-62)
Level2 Name
1.补气药(15-15)
Admet Psa 2 D
101.122
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.304
Es Sum Ss Nh2
0
Es Sum Sss Ch
-6.205
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
6
Num H Donors
4
Admet Alog P98
-0.054
Admet Ext Ppb
-11.3642
Drug Likeness
0.585
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
1
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
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
6
Num Fragments
1
Num Hydrogens
20
Num Ring Bonds
12
Organic Count
21
Rad Of Gyration
3.54765
Shadow Xyfrac
0.55425
Shadow Xzfrac
0.77797
Shadow Yzfrac
0.75075
Strain Energy
17.04
Es Count Ss Ch2
2
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
296.126
Molecular Sasa
489.414
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.9962
Shadow Ylength
9.39359
Shadow Zlength
4.05649
Level1 Name En
tonifying and replenishing medicinal
Level2 Name En
qi-tonifying medicinal
Admet Bbb Level
3
Isomeric Smiles
C1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
Molecular Savol
427.777
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
6
Num Repeat Units
0
Admet Ext Cyp2 D6
-9.57043
Admet Solubility
-0.175
Canonical Smiles
C1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O
Herb Alias Names
85026-55-7(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-phenylprop-2-enoxy]oxane-3,4,5-triolROSIN (CHEMICAL)SVS3GU8AY83-Phenyl-2-propenylbeta-D-glucopyranoside69306-80-5ROSIN XCHINESE ROSIN WUNII-SVS3GU8AY8
Minimized Energy
-2.61
Molecular Weight
302.220
Molecular Volume
236.32
Molecular Weight
296.31 g/mol
Molecule Formula
C15H20O6
Num Macro Chains
0
Molecular Formula
C20H30O2
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Num Rotatable Bonds
5
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
5
Molecular Polar Sasa
170.719
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-2.311
Admet Ext Hepatotoxic
-12.4718
Admet Unknown Alog P98
0
Molecular Surface Area
297.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
6
Molecular Polar Surface Area
99.38
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.348
Admet Ext Ppb Applicability#Md
13.0117
Fda Maximum Daily Dose (Fdamdd)
0.747
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.5836
Admet Ext Ppb Applicability#Mdpvalue
0.00539
Molecular Fractional Polar Surface Area
0.333
Admet Ext Hepatotoxic Applicability#Md
11.4738
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000804
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001234
Quantitative Estimate Of Drug Likeness（Qed）
0.760