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
- 28294
- Core Entity Id
- 34636
- Source Entity Count
- 1
- Preferred Name
- Odorobioside g
- Name En
- Pubchem Id
- 12313683
- Smiles Canonical
- CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
- Molecular Formula
- C36H56O13
- Molecular Weight
- 696.8310
- Inchikey
- LBCSKUSUYQVKDB-FEFGAQLCSA-N
- Inchi
- InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
- Isomeric Smiles
- C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.9344
- Num H Donors
- 6
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Odorobioside G
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Odorobioside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Odorobioside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trigofoenoside C1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside C1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside C1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trigofoenoside c1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trigofoenoside c1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
胡卢巴
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HU LU BA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Fenugreek
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
560-70-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
560-70-3
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501346882
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501346882
Role
alias
Source
itcmdb_public
Preferred
No
Name
Odorobioside G
Role
alias
Source
itcmdb_public
Preferred
No
Name
Odorobioside G
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Trigofoenoside C1胡卢巴HU LU BACommon Fenugreek3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one560-70-3DTXSID501346882
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN037845HBIN047047
Npass
NPC115721NPC204166
Tcmid
1599421634
Sym Map
SMIT27288
Pub Chem
12313683
Tcmbank
TCMBANKIN033886TCMBANKIN042305
Etcm Ingredient
Trigofoenoside C1
Itcmdb Generated
ITX-INGREDIENT-35DBBA7CC63FITX-INGREDIENT-B242743CE2F9ITX-INGREDIENT-CBC37C36E3DEITX-INGREDIENT-CF1E7FC9CD74
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C36H56O13/c1-17-30(49-32-28(41)27(40)26(39)24(15-37)48-32)31(44-4)29(42)33(46-17)47-20-7-10-34(2)19(14-20)5-6-23-22(34)8-11-35(3)21(9-12-36(23,35)43)18-13-25(38)45-16-18/h13,17,19-24,26-33,37,39-43H,5-12,14-16H2,1-4H3/t17-,19-,20+,21-,22+,23-,24-,26-,27+,28-,29-,30+,31-,32+,33+,34+,35-,36+/m1/s1
Mol Wt
696.8310000000006
Mol Log P
0.9344000000000028
Version
v2
In Ch Ikey
LBCSKUSUYQVKDB-FEFGAQLCSA-N
Suppress
0
Tcm Name
毛花毛地黄胡卢巴
Tcm Name2
HU LU BAMAO HUA MAO DI HUANG
Mol2 Path
/TCM_database/2007_3d_all/16004.mol2/TCM_database/2007_3d_all/21650.mol2
Reference
15212458
Num Hdonors
6
Tcm Name En
Common FenugreekGrecian Foxglove
Drug Likeness
0.163
Num Hacceptors
13
Isomeric Smiles
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
Canonical Smiles
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)OC7C(C(C(C(O7)CO)O)O)O
Herb Alias Names
3-((3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-((2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one3-[(3S,5R,8R,9S,10S,13R,14S,17R)-14-hydroxy-3-[(2R,3R,4R,5S,6R)-3-hydroxy-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one560-70-3DTXSID501346882
Molecular Weight
696.370
Molecular Formula
C36H56O13
Molecular Formula
C36H56O13
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.859
Quantitative Estimate Of Drug Likeness（Qed）
0.204