Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21738
- Core Entity Id
- 27349
- Source Entity Count
- 1
- Preferred Name
- Hydrocotyloside ii
- Name En
- Pubchem Id
- 21576237
- Smiles Canonical
- CC(C)C(=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
- C48H76O19
- Molecular Weight
- 957.1170
- Inchikey
- AIAOQTBKFWFIJZ-DBXTYQKRSA-N
- Inchi
- InChI=1S/C48H76O19/c1-20(2)40(61)67-37-38(62-21(3)51)48(19-50)23(17-43(37,4)5)22-11-12-26-45(8)15-14-27(44(6,7)25(45)13-16-46(26,9)47(22,10)35(57)36(48)58)64-42-34(31(55)30(54)33(65-42)39(59)60)66-41-32(56)29(53)28(52)24(18-49)63-41/h11,20,23-38,41-42,49-50,52-58H,12-19H2,1-10H3,(H,59,60)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,41-,42+,45-,46+,47-,48-/m0/s1
- Isomeric Smiles
- CC(C)C(=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
- 0.5429
- Num H Donors
- 10
- Num H Acceptors
- 18
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0810
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Hydrocotyloside II
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Hydrocotyloside ii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hydrocotyloside ii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
hydrocotyloside ii
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN029666
Npass
NPC147106
Tcmid
9710
Pub Chem
21576237
Tcmbank
TCMBANKIN044107
Etcm Ingredient
Hydrocotyloside II
Itcmdb Generated
ITX-INGREDIENT-77F64F01C86B
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C48H76O19/c1-20(2)40(61)67-37-38(62-21(3)51)48(19-50)23(17-43(37,4)5)22-11-12-26-45(8)15-14-27(44(6,7)25(45)13-16-46(26,9)47(22,10)35(57)36(48)58)64-42-34(31(55)30(54)33(65-42)39(59)60)66-41-32(56)29(53)28(52)24(18-49)63-41/h11,20,23-38,41-42,49-50,52-58H,12-19H2,1-10H3,(H,59,60)/t23-,24+,25-,26+,27-,28+,29-,30-,31-,32+,33-,34+,35-,36+,37-,38-,41-,42+,45-,46+,47-,48-/m0/s1
Mol Wt
957.1170000000008
Smiles
CC(C)C(=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
Mol Log P
0.5429000000000079
In Ch Ikey
AIAOQTBKFWFIJZ-DBXTYQKRSA-N
Mol2 Path
/TCM_database/2007_3d_all/09711.mol2
Reference
3013
Num Hdonors
10
Drug Likeness
0.081
Num Hacceptors
18
Isomeric Smiles
CC(C)C(=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
CC(C)C(=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
956.500
Molecular Weight
957.1 g/mol
Molecular Formula
C48H76O19
Molecular Formula
C48H76O19
Molecular Formula
C48H76O19
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.931
Quantitative Estimate Of Drug Likeness（Qed）
0.081