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
- 22040
- Core Entity Id
- 27682
- Source Entity Count
- 1
- Preferred Name
- Ilekudinoside h
- Name En
- Pubchem Id
- 21635828
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
- Molecular Formula
- C53H84O23
- Molecular Weight
- 1089.2320
- Inchikey
- CGAWVUNUSJLINE-TUCFQJCLSA-N
- Inchi
- InChI=1S/C53H84O23/c1-21-29(58)32(61)35(64)42(69-21)75-39-37(73-45-38(34(63)31(60)26(19-55)71-45)74-43-36(65)33(62)30(59)25(18-54)70-43)24(57)20-68-44(39)72-28-10-11-48(4)27(47(28,2)3)9-12-50(6)41(48)23(56)17-22-40-52(8,67)51(7)14-16-53(40,46(66)76-51)15-13-49(22,50)5/h21,23-39,41-45,54-65,67H,9-20H2,1-8H3/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,41+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/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](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@H](CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
- Cas Id
- Ob Score
- 1.6899
- Mol Logp
- -2.1224
- Num H Donors
- 13
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.0630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinoside H
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside H
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside H
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ilekudinoside H
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilekudinoside h
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinoside h
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
243635-69-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-69-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL509740
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL509740
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18982850
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL18982850
Role
alias
Source
itcmdb_public
Preferred
No
Name
ilekudinoside h
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
243635-69-0CHEMBL509740SCHEMBL18982850
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030011
Npass
NPC138874
Tcmid
10976
Tcmsp
MOL006508
Sym Map
SMIT08113
Pub Chem
21635828
Tcmbank
TCMBANKIN039376
Etcm Ingredient
Ilekudinoside H
Itcmdb Generated
ITX-INGREDIENT-75E82F7D5E0E
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C53H84O23/c1-21-29(58)32(61)35(64)42(69-21)75-39-37(73-45-38(34(63)31(60)26(19-55)71-45)74-43-36(65)33(62)30(59)25(18-54)70-43)24(57)20-68-44(39)72-28-10-11-48(4)27(47(28,2)3)9-12-50(6)41(48)23(56)17-22-40-52(8,67)51(7)14-16-53(40,46(66)76-51)15-13-49(22,50)5/h21,23-39,41-45,54-65,67H,9-20H2,1-8H3/t21-,23-,24-,25+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38+,39+,41+,42-,43-,44-,45-,48-,49+,50+,51-,52-,53+/m0/s1
Mol Wt
1089.232000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Mol Log P
-2.122399999999989
Version
v1,v2
In Ch Ikey
CGAWVUNUSJLINE-TUCFQJCLSA-N
Ob Score
1.6898649571.6898651.69
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10978.mol2
Reference
5504
Num Hdonors
13
Drug Likeness
0.063
Num Hacceptors
23
Isomeric Smiles
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4[C@H](CC6=C7[C@]([C@@]8(CC[C@@]7(CC[C@]65C)C(=O)O8)C)(C)O)O)C)C)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O
Molecule Weight
1089.37
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C)CCC5(C4C(CC6=C7C(C8(CCC7(CCC65C)C(=O)O8)C)(C)O)O)C)C)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)O)O
Herb Alias Names
CHEMBL509740SCHEMBL18982850243635-69-0
Molecular Weight
1088.540
Molecular Weight
1089.2 g/mol
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Molecular Formula
C53H84O23
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.012
Quantitative Estimate Of Drug Likeness（Qed）
0.063