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
- 22034
- Core Entity Id
- 27676
- Source Entity Count
- 1
- Preferred Name
- Ilekudinoside b
- Name En
- Pubchem Id
- 44566330
- Smiles Canonical
- CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C42H66O15
- Molecular Weight
- 810.9750
- Inchikey
- HCFFYRGPTPKLPK-IWTZTSGBSA-N
- Inchi
- InChI=1S/C42H66O15/c1-19-10-15-42(36(52)57-34-29(48)26(45)25(44)21(18-43)54-34)17-16-39(5)20(32(42)41(19,7)53)8-9-23-38(4)13-12-24(37(2,3)22(38)11-14-40(23,39)6)55-35-30(49)27(46)28(47)31(56-35)33(50)51/h8,19,21-32,34-35,43-49,53H,9-18H2,1-7H3,(H,50,51)/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,34+,35+,38+,39-,40-,41-,42+/m1/s1
- Isomeric Smiles
- C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3794
- Num H Donors
- 9
- Num H Acceptors
- 14
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.1040
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ilekudinoside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Ilekudinoside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
ilekudinoside b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4R,5S,6S)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-45-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
243635-45-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL488832
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL488832
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R,4R,5S,6S)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid(2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid243635-45-2CHEMBL488832
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030002
Npass
NPC75417
Tcmid
10970
Pub Chem
44566330
Tcmbank
TCMBANKIN050433
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C42H66O15/c1-19-10-15-42(36(52)57-34-29(48)26(45)25(44)21(18-43)54-34)17-16-39(5)20(32(42)41(19,7)53)8-9-23-38(4)13-12-24(37(2,3)22(38)11-14-40(23,39)6)55-35-30(49)27(46)28(47)31(56-35)33(50)51/h8,19,21-32,34-35,43-49,53H,9-18H2,1-7H3,(H,50,51)/t19-,21-,22+,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,34+,35+,38+,39-,40-,41-,42+/m1/s1
Mol Wt
810.9750000000004
Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Mol Log P
1.379400000000002
In Ch Ikey
HCFFYRGPTPKLPK-IWTZTSGBSA-N
Mol2 Path
/TCM_database/2007_3d_all/10972.mol2
Reference
5504
Num Hdonors
9
Drug Likeness
0.104
Num Hacceptors
14
Isomeric Smiles
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C(=O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)O)O)C)C)C2C1(C)O)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
(2R,3R,4R,5S,6S)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid(2R,3R,4R,5S,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-(((3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl)oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,11R,12R,12aS,14aR,14bR)-12-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acidCHEMBL488832243635-45-2
Molecular Weight
811 g/mol
Molecular Formula
C42H66O15
Molecular Formula
C42H66O15
Num Rotatable Bonds
6