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: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21737
- Core Entity Id
- 27348
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside i
- Name En
- Pubchem Id
- 21576236
- Smiles Canonical
- CCC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)OC(=O)C
- Molecular Formula
- C47H74O19
- Molecular Weight
- 943.0900
- Inchikey
- UYSIMKLSEBZGNJ-GNJKEXRLSA-N
- Inchi
- InChI=1S/C47H74O19/c1-10-27(51)64-37-38(61-20(2)50)47(19-49)22(17-42(37,3)4)21-11-12-25-44(7)15-14-26(43(5,6)24(44)13-16-45(25,8)46(21,9)35(57)36(47)58)63-41-34(31(55)30(54)33(65-41)39(59)60)66-40-32(56)29(53)28(52)23(18-48)62-40/h11,22-26,28-38,40-41,48-49,52-58H,10,12-19H2,1-9H3,(H,59,60)/t22-,23+,24-,25+,26-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,40-,41+,44-,45+,46-,47-/m0/s1
- Isomeric Smiles
- CCC(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2969
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocotyloside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hydrocotyloside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hydrocotyloside i
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
HBIN029665
Tcmid
9709
Pub Chem
21576236
Tcmbank
TCMBANKIN046859
Etcm Ingredient
Hydrocotyloside I
Itcmdb Generated
ITX-INGREDIENT-43A28E1765C6
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C47H74O19/c1-10-27(51)64-37-38(61-20(2)50)47(19-49)22(17-42(37,3)4)21-11-12-25-44(7)15-14-26(43(5,6)24(44)13-16-45(25,8)46(21,9)35(57)36(47)58)63-41-34(31(55)30(54)33(65-41)39(59)60)66-40-32(56)29(53)28(52)23(18-48)62-40/h11,22-26,28-38,40-41,48-49,52-58H,10,12-19H2,1-9H3,(H,59,60)/t22-,23+,24-,25+,26-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,40-,41+,44-,45+,46-,47-/m0/s1
Mol Wt
943.0900000000008
Mol Log P
0.2969000000000078
In Ch Ikey
UYSIMKLSEBZGNJ-GNJKEXRLSA-N
Tcm Name
天胡荽
Tcm Name2
TIAN HU SUI
Mol2 Path
/TCM_database/2007_3d_all/09710.mol2
Reference
3013
Num Hdonors
10
Tcm Name En
Lawn Pennywort
Drug Likeness
0.08
Num Hacceptors
18
Isomeric Smiles
CCC(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)CO)OC(=O)C
Canonical Smiles
CCC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)CO)OC(=O)C
Molecular Weight
942.480
Molecular Weight
943.1 g/mol
Molecular Formula
C47H74O19
Molecular Formula
C47H74O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.957
Quantitative Estimate Of Drug Likeness（Qed）
0.080