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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35178
- Core Entity Id
- 42287
- Source Entity Count
- 1
- Preferred Name
- Theviridoside
- Name En
- Pubchem Id
- 179396
- Smiles Canonical
- COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H24O11
- Molecular Weight
- 404.3680
- Inchikey
- LDBMLOLBWUOZGG-DOFVRBEMSA-N
- Inchi
- InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1
- Isomeric Smiles
- COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.1142
- Num H Donors
- 6
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.2020
- Polar Surface Area
- 175.3600
- Molecular Volume
- 303.5500
- Alogp
- -2.9150
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Theviridoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Theviridoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Theviridoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
theviridoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
23407-76-3
Role
alias
Source
HERB_v2
Preferred
No
Name
23407-76-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50946065
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50946065
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9633
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9633
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1155
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1155
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001439
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_001439
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theveridoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Theveridoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Theveside methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Theveside methyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
黄花夹竹桃; 五色梅
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA JIA ZHU TAO; WU SE MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Oleander ; Common Lantana
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
23407-76-3Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-DTXSID50946065FS-9633HY-N1155MEGxp0_001439TheveridosideTheveside methyl estermethyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate黄花夹竹桃; 五色梅HUANG HUA JIA ZHU TAO; WU SE MEIYellow Oleander ; Common Lantana
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046298
Npass
NPC180506
Tcmid
21311
Pub Chem
179396
Tcmbank
TCMBANKIN010481TCMBANKIN057416
Etcm Ingredient
Theviridoside
Itcmdb Generated
ITX-INGREDIENT-4848733CE84AITX-INGREDIENT-ACE3ECC46D78
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.81541
Jx
1.75377
Jy
1.89922
Bic
0.75636
Cic
0.99194
Phi
6.31562
Sic
0.79366
Log D
-2.915
Sc 0
28
Sc 1
30
Sc 2
45
Alog P
-2.915
Chi 0
20.6375
Chi 1
13.2774
Chi 2
12.0452
In Ch I
InChI=1S/C17H24O11/c1-25-14(23)8-6-26-15(10-7(4-18)2-3-17(8,10)24)28-16-13(22)12(21)11(20)9(5-19)27-16/h2,6,9-13,15-16,18-22,24H,3-5H2,1H3/t9-,10+,11-,12+,13-,15+,16+,17+/m1/s1
Mol Wt
404.3680000000001
Pmi X
320.874
Energy
33.41
Sc 3 C
14
Sc 3 P
65
Smiles
COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Zagreb
150
Chi 3 C
2.38656
Chi 3 P
11.263
Chi V 0
15.042
Chi V 1
8.70633
Chi V 2
6.90414
Kappa 1
22.68
Kappa 2
9.01333
Kappa 3
4
Mol Log P
-3.114199999999997
Sc 3 Ch
0
Alog P Mr
89.404
Chi 3 Ch
0
Dipole X
-7.54512
Dipole Y
-0.35332
Dipole Z
0.00483
Iac Mean
1.51621
In Ch Ikey
LDBMLOLBWUOZGG-DOFVRBEMSA-N
Is Chiral
0
Tcm Name
黄花夹竹桃; 五色梅
Chi V 3 C
1.11751
Chi V 3 P
5.35258
Es Sum D O
12.009
Es Sum T N
0
E Adj Equ
422.096
E Adj Mag
584.267
Hba Count
5
Hbd Count
5
Iac Total
78.8431
Jurs Rasa
0.46071
Jurs Rncg
0.09824
Jurs Rncs
4.06311
Jurs Rpcg
0.18052
Jurs Rpcs
1.26443
Jurs Rpsa
0.53928
Jurs Sasa
559.365
Jurs Tasa
257.708
Jurs Tpsa
301.656
Num Atoms
28
Num Bonds
30
Num Rings
3
Shadow Xy
99.6259
Shadow Xz
51.5901
Shadow Yz
45.509
Shadow Nu
2.56692
Tcm Name2
HUANG HUA JIA ZHU TAO; WU SE MEI
V Adj Equ
305.631
V Adj Mag
354.413
Mol2 Path
/TCM_database/2003_3d_all/8399.mol2
Reference
6234
Chi V 3 Ch
0
Dipole Mag
7.55338
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
59.894
Es Sum Ss O
20.947
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.4586
Kappa 2 Am
8.24084
Kappa 3 Am
3.57975
Num Hdonors
6
Num Chains
9
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
2.518
Es Sum Dss C
-0.633
Es Sum S Ch3
1.146
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-130.897
Jurs Dpsa 3
128.854
Jurs Fnsa 1
0.617
Jurs Fnsa 2
-2.47168
Jurs Fnsa 3
-0.1984
Jurs Fpsa 1
0.38299
Jurs Fpsa 2
0.62223
Jurs Fpsa 3
0.03195
Jurs Pnsa 1
345.131
Jurs Pnsa 2
-1382.57
Jurs Pnsa 3
-110.977
Jurs Ppsa 1
214.234
Jurs Ppsa 3
17.8768
Jurs Wnsa 1
193.054
Jurs Wnsa 2
-773.359
Jurs Wnsa 3
-62.0766
Jurs Wpsa 1
119.835
Jurs Wpsa 3
9.99965
Num Pi Bonds
0
Tcm Name En
Yellow Oleander ; Common Lantana
Admet Psa 2 D
177.914
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-1.094
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.931
Es Sum Sss Nh
0
Es Sum Ssss C
-1.776
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
-2.915
Admet Ext Ppb
-18.2001
Drug Likeness
0.202
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
2
Es Count Dss C
3
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
11
Num Fragments
1
Num Hydrogens
24
Num Ring Bonds
16
Organic Count
28
Rad Of Gyration
3.34473
Shadow Xyfrac
0.59342
Shadow Xzfrac
0.66498
Shadow Yzfrac
0.69583
Strain Energy
13.84
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
404.132
Molecular Sasa
556.801
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.1118
Shadow Ylength
11.8966
Shadow Zlength
5.49755
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C1=CO[C@H]([C@H]2[C@@]1(CC=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Molecular Savol
485.166
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.11222
Admet Solubility
-0.168
Canonical Smiles
COC(=O)C1=COC(C2C1(CC=C2CO)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
23407-76-3Theveridosidemethyl (1S,4aR,7aR)-4a-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylateCyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aR,7aR)-Theveside methyl esterMEGxp0_001439DTXSID50946065HY-N1155FS-9633
Minimized Energy
19.57
Molecular Weight
404.130
Molecular Volume
303.55
Molecular Weight
404.4 g/mol
Num Macro Chains
0
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Molecular Formula
C17H24O11
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
6
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-0.437
Admet Ext Hepatotoxic
-10.2763
Admet Unknown Alog P98
0
Molecular Surface Area
383.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
175.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.503
Admet Ext Ppb Applicability#Md
14.9539
Fda Maximum Daily Dose (Fdamdd)
0.009
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
16.0428
Admet Ext Ppb Applicability#Mdpvalue
0.000001
Molecular Fractional Polar Surface Area
0.457
Admet Ext Hepatotoxic Applicability#Md
12.2805
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00005
Quantitative Estimate Of Drug Likeness（Qed）
0.202