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
- 35728
- Core Entity Id
- 42902
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside f
- Name En
- Pubchem Id
- 131752407
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
- Molecular Formula
- C51H84O23
- Molecular Weight
- 1065.2100
- Inchikey
- BHXVNJJNKMZPQB-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -3.0073
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 15
- Drug Likeness
- 0.0730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trigofoenoside F
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside F
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trigofoenoside F
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside F
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trigofoenoside f
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
(3I(2),25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
(3I(2),25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
94714-56-4
Role
alias
Source
HERB_v2
Preferred
No
Name
94714-56-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230178
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230178
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID701100745
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID701100745
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
胡卢巴HU LU BACommon Fenugreek(3I(2),25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol94714-56-4CHEBI:230178DTXSID701100745
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047052
Tcmid
21639
Sym Map
SMIT27293
Pub Chem
131752407
Tcmbank
TCMBANKIN040685
Etcm Ingredient
Trigofoenoside F
Itcmdb Generated
ITX-INGREDIENT-82956F8D431CITX-INGREDIENT-9DCB777345DA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H84O23/c1-20(18-66-45-41(62)38(59)34(55)29(16-52)70-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)69-47-43(64)39(60)36(57)31(72-47)19-67-48-44(40(61)35(56)30(17-53)71-48)73-46-42(63)37(58)33(54)22(3)68-46/h6,20-22,24-48,52-65H,7-19H2,1-5H3
Mol Wt
1065.21
Mol Log P
-3.007299999999982
Version
v2
In Ch Ikey
BHXVNJJNKMZPQB-UHFFFAOYSA-N
Suppress
0
Tcm Name
胡卢巴
Tcm Name2
HU LU BA
Mol2 Path
/TCM_database/2007_3d_all/21655.mol2
Reference
2458
Num Hdonors
14
Tcm Name En
Common Fenugreek
Drug Likeness
0.073
Num Hacceptors
23
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Herb Alias Names
CHEBI:230178DTXSID701100745(3I(2),25R)-26-(I(2)-D-Glucopyranosyloxy)-22-hydroxyfurost-5-en-3-yl O-6-deoxy-I+/--L-mannopyranosyl-(1a2)-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[3,4,5-trihydroxy-6-[[6-hydroxy-7,9,13-trimethyl-6-[3-methyl-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol94714-56-4
Molecular Weight
1064.540
Molecular Weight
1065.2 g/mol
Molecular Formula
C51H84O23
Molecular Formula
C51H84O23
Num Rotatable Bonds
15
Fda Maximum Daily Dose (Fdamdd)
0.008
Quantitative Estimate Of Drug Likeness（Qed）
0.073