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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35982
- Core Entity Id
- 43184
- Source Entity Count
- 1
- Preferred Name
- Tuliposide a
- Name En
- Pubchem Id
- 108011
- Smiles Canonical
- C=C(CCO)C(=O)OC1C(C(C(C(O1)CO)O)O)O
- Molecular Formula
- C11H18O8
- Molecular Weight
- 278.2570
- Inchikey
- SQRUWMQAWMLKPR-DZEUPHNYSA-N
- Inchi
- InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
- Isomeric Smiles
- C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -2.7319
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2700
- Polar Surface Area
- 136.6800
- Molecular Volume
- 215.7400
- Alogp
- -1.7600
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tuliposide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Tuliposide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tuliposide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
tuliposide a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 4-hydroxy-2-methylidenebutanoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tuliposide A
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Tuliposide A
Role
alias
Source
HERB_v2
Preferred
No
Name
19870-30-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
19870-30-5
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L3362
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L3362
Role
alias
Source
itcmdb_public
Preferred
No
Name
AR-1L8666
Role
alias
Source
itcmdb_public
Preferred
No
Name
AR-1L8666
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9777
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:9777
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1255769
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1255769
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoate
Role
alias
Source
HERB_v2
Preferred
No
Name
beta-D-Glucopyranose, 1-(4-hydroxy-2-methylenebutanoate)
Role
alias
Source
itcmdb_public
Preferred
No
Name
beta-D-Glucopyranose, 1-(4-hydroxy-2-methylenebutanoate)
Role
alias
Source
HERB_v2
Preferred
No
Name
郁金香; 郁金香杂交种
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YU JIN XIANG; YU JIN XIANG ZA JIAO ZHONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Tulip; Tulip Hybrid*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 4-hydroxy-2-methylidenebutanoate1-Tuliposide A19870-30-5AC1L3362AR-1L8666CHEBI:9777CHEMBL1255769[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoatebeta-D-Glucopyranose, 1-(4-hydroxy-2-methylenebutanoate)郁金香; 郁金香杂交种YU JIN XIANG; YU JIN XIANG ZA JIAO ZHONGCommon Tulip; Tulip Hybrid*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047342
Tcmid
22088
Tcm Id
24168315
Pub Chem
108011
Tcmbank
TCMBANKIN021280TCMBANKIN054797
Etcm Ingredient
Tuliposide A
Itcmdb Generated
ITX-INGREDIENT-9061B5946847ITX-INGREDIENT-06F350F513F3
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.32636
Jx
2.49049
Jy
2.71884
Bic
0.75731
Cic
0.92156
Phi
6.01179
Sic
0.78305
Log D
-1.76
Sc 0
19
Sc 1
19
Sc 2
26
Alog P
-1.76
Chi 0
14.577
Chi 1
8.91712
Chi 2
7.7204
In Ch I
InChI=1S/C11H18O8/c1-5(2-3-12)10(17)19-11-9(16)8(15)7(14)6(4-13)18-11/h6-9,11-16H,1-4H2/t6-,7-,8+,9-,11+/m1/s1
Mol Wt
278.257
Pmi X
122.183
Energy
2.95
Sc 3 C
7
Sc 3 P
33
Smiles
C=C(CCO)C(=O)OC1C(C(C(C(O1)CO)O)O)O
Zagreb
90
Chi 3 C
1.38208
Chi 3 P
6.66566
Chi V 0
10.176
Chi V 1
5.72109
Chi V 2
4.17974
Kappa 1
17.0526
Kappa 2
7.69526
Kappa 3
4.2314
Mol Log P
-2.731899999999998
Sc 3 Ch
0
Alog P Mr
60.609
Chi 3 Ch
0
Dipole X
0.81093
Dipole Y
-1.68907
Dipole Z
-0.4322
Iac Mean
1.50371
In Ch Ikey
SQRUWMQAWMLKPR-DZEUPHNYSA-N
Is Chiral
0
Tcm Name
郁金香; 郁金香杂交种
Chi V 3 C
0.57664
Chi V 3 P
2.77389
Es Sum D O
11.499
Es Sum T N
0
E Adj Equ
214.699
E Adj Mag
296.423
Hba Count
3
Hbd Count
5
Iac Total
55.6374
Jurs Rasa
0.40659
Jurs Rncg
0.13563
Jurs Rncs
7.44096
Jurs Rpcg
0.26488
Jurs Rpcs
1.9833
Jurs Rpsa
0.5934
Jurs Sasa
448.49
Jurs Tasa
182.352
Jurs Tpsa
266.138
Num Atoms
19
Num Bonds
19
Num Rings
1
Shadow Xy
74.7978
Shadow Xz
43.4392
Shadow Yz
29.8418
Shadow Nu
3.01488
Tcm Name2
YU JIN XIANG; YU JIN XIANG ZA JIAO ZHONG
V Adj Equ
175.251
V Adj Mag
199.421
Mol2 Path
/TCM_database/2003_3d_all/8698.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
1.92285
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
46.191
Es Sum Ss O
9.737
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
16.1852
Kappa 2 Am
7.05734
Kappa 3 Am
3.79851
Num Hdonors
5
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
3.375
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
-0.933
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
-166.388
Jurs Dpsa 3
112.808
Jurs Fnsa 1
0.68549
Jurs Fnsa 2
-2.00137
Jurs Fnsa 3
-0.22569
Jurs Fpsa 1
0.3145
Jurs Fpsa 2
0.34492
Jurs Fpsa 3
0.02583
Jurs Pnsa 1
307.439
Jurs Pnsa 2
-897.592
Jurs Pnsa 3
-101.22
Jurs Ppsa 1
141.051
Jurs Ppsa 3
11.5885
Jurs Wnsa 1
137.883
Jurs Wnsa 2
-402.562
Jurs Wnsa 3
-45.3961
Jurs Wpsa 1
63.2602
Jurs Wpsa 3
5.19735
Num Pi Bonds
0
Tcm Name En
Common Tulip; Tulip Hybrid*
Admet Psa 2 D
139.238
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
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.908
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.464
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
5
Admet Alog P98
-1.76
Admet Ext Ppb
-15.3316
Drug Likeness
0.27
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
1
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
2
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
18
Num Ring Bonds
6
Organic Count
19
Rad Of Gyration
2.68296
Shadow Xyfrac
0.59955
Shadow Xzfrac
0.70132
Shadow Yzfrac
0.72117
Strain Energy
5.59
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
278.1
Molecular Sasa
442.081
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.6652
Shadow Ylength
9.12935
Shadow Zlength
4.53259
Admet Bbb Level
4
Isomeric Smiles
C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Molecular Savol
384.767
Num Atom Classes
19
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.80549
Admet Solubility
0.845
Canonical Smiles
C=C(CCO)C(=O)OC1C(C(C(C(O1)CO)O)O)O
Herb Alias Names
1-Tuliposide A19870-30-5CHEBI:9777CHEMBL1255769[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-hydroxy-2-methylidenebutanoatebeta-D-Glucopyranose, 1-(4-hydroxy-2-methylenebutanoate)((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl) 4-hydroxy-2-methylidenebutanoateAC1L3362AR-1L8666
Minimized Energy
-2.64
Molecular Weight
278.100
Molecular Volume
215.74
Molecular Weight
278.26 g/mol
Num Macro Chains
0
Molecular Formula
C11H18O8
Molecular Formula
C11H18O8
Molecular Formula
C11H18O8
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
19
Num Explicit Bonds
19
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
233.06
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-0.405
Admet Ext Hepatotoxic
-7.15725
Admet Unknown Alog P98
0
Molecular Surface Area
279.76
Num Explicit Hydrogens
0
Num H Donors Lipinski
5
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
136.68
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.527
Admet Ext Ppb Applicability#Md
12.7498
Fda Maximum Daily Dose (Fdamdd)
0.002
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.1808
Admet Ext Ppb Applicability#Mdpvalue
0.012721
Molecular Fractional Polar Surface Area
0.488
Admet Ext Hepatotoxic Applicability#Md
9.80634
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001988
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.13398
Quantitative Estimate Of Drug Likeness（Qed）
0.270