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
- 28556
- Core Entity Id
- 34925
- Source Entity Count
- 1
- Preferred Name
- Onjisaponin e
- Name En
- Pubchem Id
- 21669943
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C(=C9)OC)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
- Molecular Formula
- C71H106O33
- Molecular Weight
- 1487.5960
- Inchikey
- AHYWXDLNKYGBDF-YCOMQNKVSA-N
- Inchi
- InChI=1S/C71H106O33/c1-29-54(101-59-49(83)45(79)39(27-94-59)99-61-50(84)46(80)43(77)37(25-72)97-61)48(82)52(86)60(95-29)102-57-53(87)55(100-42(76)14-11-31-21-35(91-8)56(93-10)36(22-31)92-9)30(2)96-63(57)104-65(90)70-18-17-66(3,4)23-33(70)32-12-13-40-67(5)24-34(75)58(103-62-51(85)47(81)44(78)38(26-73)98-62)69(7,64(88)89)41(67)15-16-68(40,6)71(32,28-74)20-19-70/h11-12,14,21-22,29-30,33-34,37-41,43-55,57-63,72-75,77-87H,13,15-20,23-28H2,1-10H3,(H,88,89)/b14-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,57+,58-,59-,60-,61-,62-,63-,67+,68+,69-,70-,71-/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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C(=C9)OC)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
- Cas Id
- 82410-35-3
- Ob Score
- Mol Logp
- -2.2188
- Num H Donors
- 16
- Num H Acceptors
- 32
- Num Rotatable Bonds
- 20
- Drug Likeness
- 0.0280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Onjisaponin E
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin E
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Onjisaponin E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Onjisaponin E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Onjisaponin e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Onjisaponin e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
YUAN ZHI
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Thinleaf Milkwort
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
CHEBI:228329
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:228329
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4102081
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4102081
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
YUAN ZHIThinleaf MilkwortCHEBI:228329SCHEMBL4102081
Cross References
Trusted external identifiers retained for this final record.
Cas
82410-35-3
Herb
HBIN038157
Tcmid
16095
Sym Map
SMIT25840
Tcm Id
1914
Pub Chem
21669943
Tcmbank
TCMBANKIN040587
Etcm Ingredient
Onjisaponin E
Itcmdb Generated
ITX-INGREDIENT-02D9E46BF1F2ITX-INGREDIENT-6AA99520573C
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C71H106O33/c1-29-54(101-59-49(83)45(79)39(27-94-59)99-61-50(84)46(80)43(77)37(25-72)97-61)48(82)52(86)60(95-29)102-57-53(87)55(100-42(76)14-11-31-21-35(91-8)56(93-10)36(22-31)92-9)30(2)96-63(57)104-65(90)70-18-17-66(3,4)23-33(70)32-12-13-40-67(5)24-34(75)58(103-62-51(85)47(81)44(78)38(26-73)98-62)69(7,64(88)89)41(67)15-16-68(40,6)71(32,28-74)20-19-70/h11-12,14,21-22,29-30,33-34,37-41,43-55,57-63,72-75,77-87H,13,15-20,23-28H2,1-10H3,(H,88,89)/b14-11+/t29-,30+,33-,34-,37+,38+,39+,40+,41+,43-,44+,45-,46-,47-,48-,49+,50+,51+,52+,53-,54-,55-,57+,58-,59-,60-,61-,62-,63-,67+,68+,69-,70-,71-/m0/s1
Mol Wt
1487.596000000001
Cas Id
82410-35-3
Mol Log P
-2.218799999999995
Version
v2
In Ch Ikey
AHYWXDLNKYGBDF-YCOMQNKVSA-N
Suppress
0
Tcm Name
YUAN ZHI
Tcm Name2
YUAN ZHI
Mol2 Path
/TCM_database/2007_3d_all/16105.mol2
Reference
2914
Num Hdonors
16
Tcm Name En
Thinleaf Milkwort
Drug Likeness
0.028
Num Hacceptors
32
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]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)CO)C)OC(=O)/C=C/C9=CC(=C(C(=C9)OC)OC)OC)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4)CO)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)C)OC(=O)C=CC9=CC(=C(C(=C9)OC)OC)OC)O)O)O)OC1C(C(C(CO1)OC1C(C(C(C(O1)CO)O)O)O)O)O
Herb Alias Names
SCHEMBL4102081CHEBI:228329
Molecular Weight
1486.660
Molecular Weight
1487.58
Molecular Formula
C71H106O33
Molecular Formula
C71H106O33
Num Rotatable Bonds
20
Fda Maximum Daily Dose (Fdamdd)
0.019
Quantitative Estimate Of Drug Likeness（Qed）
0.028