Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 9526
- Core Entity Id
- 13757
- Source Entity Count
- 1
- Preferred Name
- Spinacoside c
- Name En
- Pubchem Id
- 100929764
- Smiles Canonical
- [C@@]1([H])(OC(=O)[C@]2([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C(=C([H])C([H])([H])[C@@]([H])([C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@](C([H])([H])[H])(C([ H])([H])C5([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@@]([C@]([H])(C(O[H])=O)OC([H])([H])C(O[H])=O)([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[C@@]6([H])O[H])O[H])[C@@]6([H])O[H])[ C@]37C([H])([H])[H])C([H])([H])C7([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
- Molecular Formula
- C46H70O19
- Molecular Weight
- 927.0470
- Inchikey
- DVEJWYUSLPQXTD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C46H70O19/c1-41(2)14-16-46(40(59)65-37-30(52)29(51)28(50)23(19-47)61-37)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)62-38-32(54)33(31(53)34(64-38)35(55)56)63-39(36(57)58)60-20-27(48)49/h8,22-26,28-34,37-39,47,50-54H,9-20H2,1-7H3,(H,48,49)(H,55,56)(H,57,58)
- Isomeric Smiles
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
- Cas Id
- 182322-57-2
- Ob Score
- 7.4570
- Mol Logp
- 1.9448
- Num H Donors
- 9
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.0580
- Polar Surface Area
- 300.0000
- Molecular Volume
- 626.0000
- Alogp
- 2.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Achyranthoside E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Achyranthoside E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Achyranthoside e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Achyranthoside e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spinacoside C
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spinacoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Spinacoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spinacoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
achyranthoside E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
achyranthoside E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
牛膝
Role
TCM_name
Source
TCMBank
Preferred
No
Name
落葵花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LUO KUI HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Achyranthes bidentata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Red Vinespinach flower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Achyranthoside E
Role
alias
Source
HERB_v2
Preferred
No
Name
Achyranthoside E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinacoside C
Role
alias
Source
itcmdb_public
Preferred
No
Name
Spinacoside C
Role
alias
Source
HERB_v2
Preferred
No
Name
8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.活血调经药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
blood-activating menstruationregulating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Achyranthoside E牛膝落葵花LUO KUI HUAAchyranthes bidentataRed Vinespinach flower8.活血化瘀药(33-33)blood-activating and stasis-resolving medicinal2.活血调经药(11-11)blood-activating menstruationregulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
182322-57-2
Herb
HBIN014535HBIN044519
Npass
NPC305300
Tcmid
20149
Tcmsp
MOL012493
Sym Map
SMIT13242
Pub Chem
10092976485118552
Tcmbank
TCMBANKIN038733TCMBANKIN043770
Etcm Ingredient
Spinacoside Cachyranthoside E
Itcmdb Generated
ITX-INGREDIENT-64D52B80ECA1ITX-INGREDIENT-FFE5FEBEFD5E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
2
In Ch I
InChI=1S/C46H70O19/c1-41(2)14-16-46(40(59)65-37-30(52)29(51)28(50)23(19-47)61-37)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)62-38-32(54)33(31(53)34(64-38)35(55)56)63-39(36(57)58)60-20-27(48)49/h8,22-26,28-34,37-39,47,50-54H,9-20H2,1-7H3,(H,48,49)(H,55,56)(H,57,58)
Mol Wt
927.0470000000004
Cas Id
182322-57-2
Smiles
[C@@]1([H])(OC(=O)[C@]2([C@]([H])(C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C2([H])[H])C(=C([H])C([H])([H])[C@@]([H])([C@@]3(C([H])([H])[H])C([H])([H])C4([H])[H])[C@@](C([H])([H])[H])(C([
H])([H])C5([H])[H])[C@]4([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]5([H])O[C@@]([C@]([H])(C(O[H])=O)OC([H])([H])C(O[H])=O)([C@@]([H])([C@@]([H])(C([H])([H])O[H])O[C@@]6([H])O[H])O[H])[C@@]6([H])O[H])[
C@]37C([H])([H])[H])C([H])([H])C7([H])[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
37 Flag
37
C Count
46
Mol Log P
1.944800000000005
N Count
0
O Count
18
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
DVEJWYUSLPQXTD-UHFFFAOYSA-N
Ob Score
7.456987.4569803737.457
Suppress
0
Tcm Name
牛膝落葵花
Tcm Name2
LUO KUI HUA
Mol2 Path
/TCM_database/2007_3d_all/20165.mol2/TCM_database/8.活血化瘀药(33-33)/2.活血调经药(11-11)/牛膝/structure/achyranthoside E.mol2
Reference
3544
Num Hdonors
9
Tcm Name En
Achyranthes bidentataRed Vinespinach flower
Level1 Name
8.活血化瘀药(33-33)
Level2 Name
2.活血调经药(11-11)
Num H Donors
10
Drug Likeness
0.058
Num Hacceptors
16
Level1 Name En
blood-activating and stasis-resolving medicinal
Level2 Name En
blood-activating menstruationregulating medicinal
Isomeric Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Molecule Weight
927.16
Num H Acceptors
18
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C
Herb Alias Names
Spinacoside C
Molecular Weight
926.450
Molecular Volume
626
Molecular Weight
913927 g/mol
Molecular Formula
C46H70O19
Molecular Formula
C46H72O18
Molecular Formula
C46H70O19
Num Rotatable Bonds
12
Num Rotatable Bonds
12
Molecular Polar Surface Area
300
Fda Maximum Daily Dose (Fdamdd)
0.0090.134
Quantitative Estimate Of Drug Likeness（Qed）
0.058