Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 16326
- Core Entity Id
- 21317
- Source Entity Count
- 1
- Preferred Name
- Deacylbrownioside
- Name En
- Pubchem Id
- 101588132
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)CO
- Molecular Formula
- C39H62O13
- Molecular Weight
- 738.9120
- Inchikey
- HPDZYSWVGJDTQF-SFYWSABLSA-N
- Inchi
- InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO
- Cas Id
- Ob Score
- 7.5110
- Mol Logp
- 1.3623
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1930
- Polar Surface Area
- 197.0000
- Molecular Volume
- 496.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Deacylbrownioside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deacylbrownioside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Deacylbrownioside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Deacylbrownioside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Deacylbrownioside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deacylbrownioside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
小花盾叶薯蓣
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAO HUA DUN YE SHU YU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Smallflower Yam
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
小花盾叶薯蓣XIAO HUA DUN YE SHU YUSmallflower Yam
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN022868
Npass
NPC120801
Tcmid
4793
Tcmsp
MOL009478
Sym Map
SMIT10602
Tcm Id
5131
Pub Chem
101588132
Tcmbank
TCMBANKIN040749
Etcm Ingredient
deacylbrownioside
Itcmdb Generated
ITX-INGREDIENT-8268338E2915
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C39H62O13/c1-18-28-26(52-39(18)12-7-20(15-40)17-47-39)14-25-23-6-5-21-13-22(8-10-37(21,3)24(23)9-11-38(25,28)4)49-36-34(32(45)30(43)27(16-41)50-36)51-35-33(46)31(44)29(42)19(2)48-35/h5,18-20,22-36,40-46H,6-17H2,1-4H3/t18-,19-,20-,22-,23+,24-,25-,26-,27+,28-,29-,30+,31+,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
Mol Wt
738.912
37 Flag
37
C Count
38
Mol Log P
1.362300000000002
N Count
0
O Count
13
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
HPDZYSWVGJDTQF-SFYWSABLSA-N
Ob Score
7.5117.5114537937.511454
Suppress
0
Tcm Name
小花盾叶薯蓣
Tcm Name2
XIAO HUA DUN YE SHU YU
Mol2 Path
/TCM_database/2007_3d_all/04794.mol2
Reference
4858
Num Hdonors
7
Tcm Name En
Smallflower Yam
Num H Donors
7
Drug Likeness
0.193
Num Hacceptors
13
Isomeric Smiles
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CC[C@H](CO8)CO
Molecule Weight
739.01
Num H Acceptors
13
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(CO8)CO
Molecular Weight
738.420
Molecular Volume
496
Molecular Weight
725
Molecular Formula
C39H62O13
Molecular Formula
C39H62O13
Num Rotatable Bonds
6
Num Rotatable Bonds
6
Molecular Polar Surface Area
197
Fda Maximum Daily Dose (Fdamdd)
0.444
Quantitative Estimate Of Drug Likeness（Qed）
0.193