Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 6Ingredient: 1Target: 4Links: 10
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33208
- Core Entity Id
- 40105
- Source Entity Count
- 1
- Preferred Name
- Shanzhiside
- Name En
- Pubchem Id
- 11948668
- Smiles Canonical
- C[C@@]1(O)C[C@H](O)[C@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]21
- Molecular Formula
- C16H24O11
- Molecular Weight
- 392.3570
- Inchikey
- YSIFYNVXJOGADM-KDYWOABDSA-N
- Inchi
- InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1
- Isomeric Smiles
- C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 2.1955
- Mol Logp
- -3.1243
- Num H Donors
- 7
- Num H Acceptors
- 10
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2560
- Polar Surface Area
- 186.3600
- Molecular Volume
- 297.7200
- Alogp
- -3.2960
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Shanzhiside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(1s,4as,5r,7s,7as)-5,7-dihydroxy-7-methyl-1-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1h-cyclopenta[d]pyran-4-carboxylic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shanzhiside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Shanzhiside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Shanzhiside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
shanzhiside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
花叶假杜鹃;栀子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUA YE JIA DU JUAN;ZHI ZI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Cape Jasmine Fruit
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(1S,4AS,5R,7S,7as)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4AS,5R,7S,7as)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
29836-27-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
29836-27-9
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80902
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80902
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518392
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518392
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL306203
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL306203
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shanzhiside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Shanzhiside
Role
alias
Source
HERB_v2
Preferred
No
Name
Shanziside
Role
alias
Source
HERB_v2
Preferred
No
Name
Shanziside
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,4As,5R,7S,7As)-5,7-Dihydroxy-7-Methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(Hydroxymethyl)Oxan-2-Yl]Oxy-4A,5,6,7A-Tetrahydro-1H-Cyclopenta[D]Pyran-4-Carboxylic Acid花叶假杜鹃;栀子HUA YE JIA DU JUAN;ZHI ZICape Jasmine Fruit(1S,4AS,5R,7S,7as)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxy]-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid29836-27-9CHEBI:80902CHEMBL518392SCHEMBL306203Shanziside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003267HBIN043866
Npass
NPC127235NPC171777
Tcmid
19780
Tcmsp
MOL004559
Sym Map
SMIT06456SMIT17688
Tcm Id
998
Pub Chem
11948668
Tcmbank
TCMBANKIN021364TCMBANKIN032870TCMBANKIN052099
Etcm Ingredient
(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[d]pyran-4-carboxylic acid
Itcmdb Generated
ITX-INGREDIENT-40512855998FITX-INGREDIENT-E46F5890199F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.68008
Jx
1.74281
Jy
1.8839
Bic
0.74282
Cic
1.07479
Phi
5.71706
Sic
0.77395
Log D
-4.753
Sc 0
27
Sc 1
29
Sc 2
45
Type
Blood ingredients,Other ingredientsOther ingredients
Alog P
-3.296
Chi 0
20.0935
Chi 1
12.5794
Chi 2
12.4956
In Ch I
InChI=1S/C16H24O11/c1-16(24)2-6(18)8-5(13(22)23)4-25-14(9(8)16)27-15-12(21)11(20)10(19)7(3-17)26-15/h4,6-12,14-15,17-21,24H,2-3H2,1H3,(H,22,23)/t6-,7-,8+,9-,10-,11+,12-,14+,15+,16+/m1/s1
Mol Wt
392.3570000000001
Pmi X
214.516
Energy
50.88
Sc 3 C
15
Sc 3 P
62
Smiles
C1([H])=C(C(=O)O[H])[C@]([H])([C@@]([H])(O[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])O[H])O3)O1CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Zagreb
148
Chi 3 C
3.04028
Chi 3 P
10.4327
Chi V 0
14.4512
Chi V 1
8.53398
Chi V 2
7.39638
Kappa 1
21.7027
Kappa 2
8.02469
Kappa 3
3.89594
Mol Log P
-3.124299999999997
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
83.79
Chi 3 Ch
0
Dipole X
1.94416
Dipole Y
-3.15889
Dipole Z
0.98448
Iac Mean
1.51374
In Ch Ikey
YSIFYNVXJOGADM-KDYWOABDSA-N
Is Chiral
0
Ob Score
2.1955382.1955382112.196
Suppress
0
Tcm Name
花叶假杜鹃;栀子
Chi V 3 C
1.47499
Chi V 3 P
5.48704
Es Sum D O
11.428
Es Sum T N
0
E Adj Equ
412.803
E Adj Mag
584.267
Hba Count
4
Hbd Count
5
Iac Total
77.2008
Jurs Rasa
0.3717
Jurs Rncg
0.09977
Jurs Rncs
5.06733
Jurs Rpcg
0.1904
Jurs Rpcs
1.56354
Jurs Rpsa
0.62829
Jurs Sasa
538.662
Jurs Tasa
200.225
Jurs Tpsa
338.436
Num Atoms
27
Num Bonds
29
Num Rings
3
Shadow Xy
93.2311
Shadow Xz
55.1707
Shadow Yz
37.7224
Shadow Nu
2.29252
Tcm Name2
HUA YE JIA DU JUAN;ZHI ZI
V Adj Equ
292.06
V Adj Mag
339.763
Mol2 Path
/TCM_database/2003_3d_all/7690.mol2
Reference
2, 5456
Chi V 3 Ch
0
Dipole Mag
3.83765
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
69.219
Es Sum Ss O
16.091
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
20.7368
Kappa 2 Am
7.44381
Kappa 3 Am
3.55749
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0.905
Es Sum Dss C
-1.536
Es Sum S Ch3
1.401
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-208.254
Jurs Dpsa 3
135.877
Jurs Fnsa 1
0.6933
Jurs Fnsa 2
-2.73463
Jurs Fnsa 3
-0.22654
Jurs Fpsa 1
0.30669
Jurs Fpsa 2
0.46446
Jurs Fpsa 3
0.02571
Jurs Pnsa 1
373.458
Jurs Pnsa 2
-1473.04
Jurs Pnsa 3
-122.027
Jurs Ppsa 1
165.204
Jurs Ppsa 3
13.8501
Jurs Wnsa 1
201.167
Jurs Wnsa 2
-793.468
Jurs Wnsa 3
-65.7312
Jurs Wpsa 1
88.989
Jurs Wpsa 3
7.46053
Num Pi Bonds
0
Tcm Name En
Cape Jasmine Fruit
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.772
Es Sum Ss Nh2
0
Es Sum Sss Ch
-12.113
Es Sum Sss Nh
0
Es Sum Ssss C
-1.544
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
-3.296
Admet Ext Ppb
-17.9153
Drug Likeness
0.256
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
10
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
27
Rad Of Gyration
3.02322
Shadow Xyfrac
0.7039
Shadow Xzfrac
0.62369
Shadow Yzfrac
0.65292
Strain Energy
18.08
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
9
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
392.132
Molecular Sasa
524.862
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.2405
Shadow Ylength
9.3009
Shadow Zlength
6.21169
Admet Bbb Level
4
Isomeric Smiles
C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
Molecular Savol
456.318
Molecule Weight
392.4
Num Atom Classes
27
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.32519
Admet Solubility
-0.264
Canonical Smiles
CC1(CC(C2C1C(OC=C2C(=O)O)OC3C(C(C(C(O3)CO)O)O)O)O)O
Herb Alias Names
Shanzhiside29836-27-9Shanziside(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acidCHEBI:80902(1S,4AS,5R,7S,7as)-5,7-dihydroxy-7-methyl-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate(1S,4aS,5R,7S,7aS)-5,7-dihydroxy-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta(c)pyran-4-carboxylic acid(1S,4AS,5R,7S,7as)-5,7-dihydroxy-7-methyl-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylateSCHEMBL306203CHEMBL518392
Minimized Energy
32.8
Molecular Weight
392.130
Molecular Volume
297.72
Molecular Weight
392.35 g/mol392.355392.4
Molecule Formula
C16H24O11
Num Macro Chains
0
Molecular Formula
C16H24O11
Molecular Formula
C16H24O11
Molecular Formula
C16H24O11
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
27
Num Explicit Bonds
29
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
4
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.451
Admet Ext Hepatotoxic
-8.48048
Admet Unknown Alog P98
0
Molecular Surface Area
365.28
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.59
Admet Ext Ppb Applicability#Md
12.2262
Fda Maximum Daily Dose (Fdamdd)
0.027
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.6487
Admet Ext Ppb Applicability#Mdpvalue
0.055489
Molecular Fractional Polar Surface Area
0.51
Admet Ext Hepatotoxic Applicability#Md
12.2478
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000063
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.000057
Quantitative Estimate Of Drug Likeness（Qed）
0.256