Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22041
- Core Entity Id
- 27683
- Source Entity Count
- 1
- Preferred Name
- Ilekudinoside i
- Name En
- Pubchem Id
- 21635829
- Smiles Canonical
- CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
- Molecular Formula
- C41H64O14
- Molecular Weight
- 780.9490
- Inchikey
- IQWKKLKHEOKHHD-PPCSWGAISA-N
- Inchi
- InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-33-30(26(45)20(44)18-51-33)54-32-29(48)28(47)27(46)21(17-42)52-32/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30-,32+,33+,36+,37-,38-,39+,40+,41-/m1/s1
- Isomeric Smiles
- C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
- Cas Id
- Ob Score
- 52.7640
- Mol Logp
- 1.2016
- Num H Donors
- 8
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.1120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinoside I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ilekudinoside I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Ilekudinoside I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ilekudinoside i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ilekudinoside i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-70-3
Role
alias
Source
HERB_v2
Preferred
No
Name
243635-70-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446525
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL446525
Role
alias
Source
HERB_v2
Preferred
No
Name
ilekudinoside i
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-one243635-70-3CHEMBL446525
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030013
Npass
NPC18233
Tcmid
10977
Tcmsp
MOL006510
Sym Map
SMIT08115
Pub Chem
21635829
Tcmbank
TCMBANKIN037462
Etcm Ingredient
Ilekudinoside I
Itcmdb Generated
ITX-INGREDIENT-52CE2276BD44
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C41H64O14/c1-35(2)22-8-11-37(4)23(16-19(43)25-31-40(7,50)39(6)13-15-41(31,34(49)55-39)14-12-38(25,37)5)36(22,3)10-9-24(35)53-33-30(26(45)20(44)18-51-33)54-32-29(48)28(47)27(46)21(17-42)52-32/h19-24,26-30,32-33,42-48,50H,8-18H2,1-7H3/t19-,20+,21-,22+,23-,24+,26+,27-,28+,29-,30-,32+,33+,36+,37-,38-,39+,40+,41-/m1/s1
Mol Wt
780.9490000000008
Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
Mol Log P
1.201600000000002
Version
v1,v2
In Ch Ikey
IQWKKLKHEOKHHD-PPCSWGAISA-N
Ob Score
52.76452.76427852.76427802
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/10979.mol2
Reference
5504
Num Hdonors
8
Drug Likeness
0.112
Num Hacceptors
14
Isomeric Smiles
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H](C4=C5[C@]([C@@]6(CC[C@@]5(CC[C@]43C)C(=O)O6)C)(C)O)O)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
Molecule Weight
781.05
Canonical Smiles
CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)CC(C6=C7C(C8(CCC7(CCC63C)C(=O)O8)C)(C)O)O)C)C
Herb Alias Names
(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-((2S,3R,4S,5S)-4,5-dihydroxy-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo(18.2.2.01,18.04,17.05,14.08,13)tetracos-17-en-22-one(1R,4S,5R,8R,10S,13R,14R,16R,19S,20S)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-16,19-dihydroxy-4,5,9,9,13,19,20-heptamethyl-21-oxahexacyclo[18.2.2.01,18.04,17.05,14.08,13]tetracos-17-en-22-oneCHEMBL446525243635-70-3
Molecular Weight
780.430
Molecular Weight
780.9 g/mol
Molecular Formula
C41H64O14
Molecular Formula
C41H64O14
Molecular Formula
C41H64O14
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.972
Quantitative Estimate Of Drug Likeness（Qed）
0.112