Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36082
- Core Entity Id
- 43297
- Source Entity Count
- 1
- Preferred Name
- Udosaponin b
- Name En
- Pubchem Id
- 21635582
- Smiles Canonical
- CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
- Molecular Formula
- C48H76O19
- Molecular Weight
- 957.1170
- Inchikey
- NFZYDZXHKFHPGA-WVSAFMKXSA-N
- Inchi
- InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.2328
- Num H Donors
- 11
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.0840
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Udosaponin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Udosaponin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Udosaponin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Udosaponin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
天胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TIAN HU SUI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lawn Pennywort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
天胡荽TIAN HU SUILawn Pennywort
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047458
Tcmid
22157
Pub Chem
21635582
Tcmbank
TCMBANKIN039052
Etcm Ingredient
Udosaponin B
Itcmdb Generated
ITX-INGREDIENT-86FFFCB2E283
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28-,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1
Mol Wt
957.1170000000008
Mol Log P
0.2328000000000059
In Ch Ikey
NFZYDZXHKFHPGA-WVSAFMKXSA-N
Tcm Name
天胡荽
Tcm Name2
TIAN HU SUI
Mol2 Path
/TCM_database/2007_3d_all/22173.mol2
Reference
3013
Num Hdonors
11
Tcm Name En
Lawn Pennywort
Drug Likeness
0.084
Num Hacceptors
18
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O
Canonical Smiles
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
Molecular Weight
942.520
Molecular Weight
957.1 g/mol
Molecular Formula
C48H78O18
Molecular Formula
C48H76O19
Num Rotatable Bonds
9
Fda Maximum Daily Dose (Fdamdd)
0.490
Quantitative Estimate Of Drug Likeness（Qed）
0.083