Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 31078
- Core Entity Id
- 37729
- Source Entity Count
- 1
- Preferred Name
- Pulsatilloside b
- Name En
- Pubchem Id
- 10843030
- Smiles Canonical
- CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
- Molecular Formula
- C42H68O14
- Molecular Weight
- 796.9920
- Inchikey
- PVVJZDLOKFUBNE-UGUOGOKGSA-N
- Inchi
- InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40+,41+,42-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.1446
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1240
- Polar Surface Area
- 245.0000
- Molecular Volume
- 559.0000
- Alogp
- 1.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pulsatilloside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pulsatilloside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Pulsatilloside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pulsatilloside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pulsatilloside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
白头翁
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI TOU WENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese Pulsatilla
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
pulsatiloside b
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
白头翁BAI TOU WENGChinese Pulsatillapulsatiloside b
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041280HBIN041283
Npass
NPC37055
Tcmid
1817918182
Sym Map
SMIT17375
Tcm Id
1461
Pub Chem
10843030
Tcmbank
TCMBANKIN045575TCMBANKIN058711
Etcm Ingredient
Pulsatilloside B
Itcmdb Generated
ITX-INGREDIENT-A950317F46D8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
Alog P
1
In Ch I
InChI=1S/C42H68O14/c1-20(2)21-9-14-42(37(52)56-36-34(51)32(49)30(47)24(55-36)18-53-35-33(50)31(48)29(46)23(17-43)54-35)16-15-40(5)22(28(21)42)7-8-26-38(3)12-11-27(45)39(4,19-44)25(38)10-13-41(26,40)6/h21-36,43-51H,1,7-19H2,2-6H3/t21-,22+,23+,24+,25+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,38-,39-,40+,41+,42-/m0/s1
Mol Wt
796.9920000000008
Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
37 Flag
37
C Count
42
Mol Log P
1.144600000000003
N Count
0
O Count
15
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
PVVJZDLOKFUBNE-UGUOGOKGSA-N
Suppress
0
Tcm Name
白头翁
Tcm Name2
BAI TOU WENG
Mol2 Path
/TCM_database/2007_3d_all/18193.mol2
Reference
9
Num Hdonors
9
Tcm Name En
Chinese Pulsatilla
Num H Donors
9
Drug Likeness
0.124
Num Hacceptors
14
Isomeric Smiles
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)CO)O)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
Num H Acceptors
15
Canonical Smiles
CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)CO)O)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O
Molecular Weight
796.460
Molecular Volume
559
Molecular Weight
797 g/mol
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Molecular Formula
C42H68O14
Num Rotatable Bonds
8
Num Rotatable Bonds
10
Molecular Polar Surface Area
245
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.124