Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 12017
- Core Entity Id
- 16524
- Source Entity Count
- 1
- Preferred Name
- Baohuoside ⅵ
- Name En
- Pubchem Id
- 122173198
- Smiles Canonical
- CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O
- Molecular Formula
- C39H50O19
- Molecular Weight
- 822.8100
- Inchikey
- ULZLIYVOYYQJRO-FFHJHMEHSA-N
- Inchi
- InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37+,38+,39+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
- Cas Id
- Ob Score
- 6.0561
- Mol Logp
- -1.0803
- Num H Donors
- 10
- Num H Acceptors
- 19
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.1030
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Baohuoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Baohuoside Ⅵ
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Baohuoside ⅵ
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Baohuoside ⅵ
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
baohuoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
baohuoside Ⅵ
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
Baohuoside
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017574HBIN017575
Tcmsp
MOL004397
Sym Map
SMIT06324SMIT22509
Pub Chem
122173198
Tcmbank
TCMBANKIN011449TCMBANKIN019380
Etcm Ingredient
baohuosidebaohuoside Ⅵ
Itcmdb Generated
ITX-INGREDIENT-A852FA76303CITX-INGREDIENT-E587DF22649BITX-INGREDIENT-F6C7758D2E90
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C39H50O19/c1-14(2)6-11-19-21(54-38-32(50)29(47)26(44)22(13-40)55-38)12-20(41)23-27(45)35(33(56-34(19)23)17-7-9-18(51-5)10-8-17)57-39-36(30(48)25(43)16(4)53-39)58-37-31(49)28(46)24(42)15(3)52-37/h6-10,12,15-16,22,24-26,28-32,36-44,46-50H,11,13H2,1-5H3/t15-,16-,22+,24-,25-,26+,28+,29-,30+,31+,32+,36+,37+,38+,39+/m0/s1
Mol Wt
822.8100000000007
Smiles
CC1C(C(C(C(O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O)O)C4=CC=C(C=C4)OC)O)O)O
Mol Log P
-1.080299999999998
Version
v1,v2v2
In Ch Ikey
ULZLIYVOYYQJRO-FFHJHMEHSA-N
Ob Score
6.056085529
Suppress
0
Num Hdonors
10
Drug Likeness
0.103
Num Hacceptors
19
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
Molecule Weight
822.89
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(OC4=C(C3=O)C(=CC(=C4CC=C(C)C)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC=C(C=C6)OC)C)O)O)O)O)O
Molecular Weight
500.170822.290
Molecular Weight
6.056086
Molecular Formula
C26H28O10C39H50O19
Molecular Formula
822.89C27H30O10
Molecular Formula
C39H50O19
Num Rotatable Bonds
11
Fda Maximum Daily Dose (Fdamdd)
0.0010.024
Quantitative Estimate Of Drug Likeness（Qed）
0.1030.318