Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22036
- Core Entity Id
- 27678
- Source Entity Count
- 1
- Preferred Name
- Ilekudinoside f
- Name En
- Pubchem Id
- 21635826
- Smiles Canonical
- CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(=C)C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O
- Molecular Formula
- C65H104O31
- Molecular Weight
- 1381.5160
- Inchikey
- RRAZMCQBEZRQIH-KYEPQIAQSA-N
- Inchi
- InChI=1S/C65H104O31/c1-24-12-17-65(59(83)96-58-50(44(79)39(74)31(22-68)90-58)93-53-45(80)40(75)35(70)25(2)86-53)19-18-62(7)27(52(65)64(24,9)84)10-11-33-61(6)15-14-34(60(4,5)32(61)13-16-63(33,62)8)91-56-51(95-54-46(81)41(76)36(71)26(3)87-54)48(28(69)23-85-56)92-57-49(43(78)38(73)30(21-67)89-57)94-55-47(82)42(77)37(72)29(20-66)88-55/h10,25-26,28-58,66-82,84H,1,11-23H2,2-9H3/t25-,26-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62+,63+,64+,65-/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@]34CCC(=C)[C@@]([C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)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[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O
- Cas Id
- Ob Score
- 6.0890
- Mol Logp
- -4.8017
- Num H Donors
- 18
- Num H Acceptors
- 31
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinoside F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ilekudinoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilekudinoside f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
243635-67-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-67-8
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL510013
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL510013
Role
alias
Source
HERB_v2
Preferred
No
Name
ilekudinoside f
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
243635-67-8CHEMBL510013
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030007
Npass
NPC268184
Tcmid
10974
Tcmsp
MOL006506
Sym Map
SMIT08111
Pub Chem
21635826
Tcmbank
TCMBANKIN049897
Etcm Ingredient
Ilekudinoside F
Itcmdb Generated
ITX-INGREDIENT-714B875A69A6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C65H104O31/c1-24-12-17-65(59(83)96-58-50(44(79)39(74)31(22-68)90-58)93-53-45(80)40(75)35(70)25(2)86-53)19-18-62(7)27(52(65)64(24,9)84)10-11-33-61(6)15-14-34(60(4,5)32(61)13-16-63(33,62)8)91-56-51(95-54-46(81)41(76)36(71)26(3)87-54)48(28(69)23-85-56)92-57-49(43(78)38(73)30(21-67)89-57)94-55-47(82)42(77)37(72)29(20-66)88-55/h10,25-26,28-58,66-82,84H,1,11-23H2,2-9H3/t25-,26-,28-,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49+,50+,51+,52+,53-,54-,55-,56-,57-,58-,61-,62+,63+,64+,65-/m0/s1
Mol Wt
1381.516000000001
Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(=C)C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O
Mol Log P
-4.801700000000004
Version
v1,v2
In Ch Ikey
RRAZMCQBEZRQIH-KYEPQIAQSA-N
Ob Score
6.0896.0893508856.089351
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10976.mol2
Reference
5504
Num Hdonors
18
Drug Likeness
0.042
Num Hacceptors
31
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@]34CCC(=C)[C@@]([C@H]3C5=CC[C@@H]6[C@]7(CC[C@@H](C([C@@H]7CC[C@]6([C@@]5(CC4)C)C)(C)C)O[C@H]8[C@@H]([C@H]([C@H](CO8)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[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O
Molecule Weight
1381.69
Canonical Smiles
CC1C(C(C(C(O1)OC2C(C(C(OC2OC(=O)C34CCC(=C)C(C3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(CO8)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)OC1C(C(C(C(O1)C)O)O)O)C)(C)O)CO)O)O)O)O)O
Herb Alias Names
CHEMBL510013243635-67-8
Molecular Weight
1380.660
Molecular Weight
1381.5 g/mol
Molecular Formula
C65H104O31
Molecular Formula
C65H104O31
Molecular Formula
C65H104O31
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.003
Quantitative Estimate Of Drug Likeness（Qed）
0.042