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
- 35730
- Core Entity Id
- 42904
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside g
- Name En
- Pubchem Id
- 131752408
- Smiles Canonical
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C56H92O27
- Molecular Weight
- 1197.3250
- Inchikey
- BTKYWGCMCQREJD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -4.5440
- Num H Donors
- 16
- Num H Acceptors
- 27
- Num Rotatable Bonds
- 17
- Drug Likeness
- 0.0610
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trigofoenoside G
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside G
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside G
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside g
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trigofoenoside g
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trigofoenoside g
Role
preferred
Source
TCMBank
Preferred
Yes
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-xylopyranosyl-(1a4)]-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside
Role
alias
Source
itcmdb_public
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-xylopyranosyl-(1a4)]-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside
Role
alias
Source
HERB_v2
Preferred
No
Name
94714-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
94714-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001099072
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001099072
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(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-xylopyranosyl-(1a4)]-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside94714-57-5DTXSID001099072
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047054
Tcmid
21641
Sym Map
SMIT27295
Pub Chem
131752408
Tcmbank
TCMBANKIN040706
Etcm Ingredient
Trigofoenoside G
Itcmdb Generated
ITX-INGREDIENT-0E6905F3D9B1ITX-INGREDIENT-54A279E16C44
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C56H92O27/c1-21(18-73-49-43(68)40(65)37(62)31(16-57)78-49)8-13-56(72)22(2)34-30(83-56)15-28-26-7-6-24-14-25(9-11-54(24,4)27(26)10-12-55(28,34)5)77-52-45(70)41(66)38(63)33(80-52)20-75-53-48(82-51-44(69)39(64)35(60)23(3)76-51)46(71)47(32(17-58)79-53)81-50-42(67)36(61)29(59)19-74-50/h6,21-23,25-53,57-72H,7-20H2,1-5H3
Mol Wt
1197.325000000001
Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Mol Log P
-4.543999999999988
Version
v2
In Ch Ikey
BTKYWGCMCQREJD-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21657.mol2
Reference
2458
Num Hdonors
16
Drug Likeness
0.061
Num Hacceptors
27
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)O)C)C)OC1(CCC(C)COC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
DTXSID001099072(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-xylopyranosyl-(1a4)]-O-I(2)-D-glucopyranosyl-(1a6)-I(2)-D-glucopyranoside94714-57-5
Molecular Weight
1196.580
Molecular Weight
1197.3 g/mol
Molecular Formula
C56H92O27
Molecular Formula
C56H92O27
Molecular Formula
C56H92O27
Num Rotatable Bonds
17
Fda Maximum Daily Dose (Fdamdd)
0.001
Quantitative Estimate Of Drug Likeness（Qed）
0.061