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
- 35723
- Core Entity Id
- 42896
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside c
- Name En
- Pubchem Id
- 157010096
- Smiles Canonical
- CCNC(=O)OC1C(CC2C3(C14C(O4)CC5C3(CCC6=C5COC6=O)C)O2)(C(C)C)OCC
- Molecular Formula
- C51H86O23
- Molecular Weight
- 1067.2260
- Inchikey
- RLHJEIAJHAUXFM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3
- Isomeric Smiles
- CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)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
- -2.9290
- Num H Donors
- 14
- Num H Acceptors
- 23
- Num Rotatable Bonds
- 14
- Drug Likeness
- 0.0770
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trigofoenoside C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trigofoenoside c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trigofoenoside c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-[6-[[6,15-dihydroxy-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]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[6-[[6,15-dihydroxy-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]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:230294
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:230294
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-[6-[[6,15-dihydroxy-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]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEBI:230294
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047046
Tcmid
21633
Sym Map
SMIT27287
Pub Chem
157010096
Tcmbank
TCMBANKIN050140
Etcm Ingredient
Trigofoenoside C
Itcmdb Generated
ITX-INGREDIENT-243C1CB9A578ITX-INGREDIENT-CA444365ABC5
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C51H86O23/c1-19(18-66-45-39(61)38(60)35(57)30(16-52)70-45)9-12-51(65)20(2)32-29(74-51)14-26-24-8-7-23-13-28(27(54)15-50(23,6)25(24)10-11-49(26,32)5)69-48-44(73-47-41(63)37(59)34(56)22(4)68-47)42(64)43(31(17-53)71-48)72-46-40(62)36(58)33(55)21(3)67-46/h19-48,52-65H,7-18H2,1-6H3
Mol Wt
1067.226000000001
Smiles
CCNC(=O)OC1C(CC2C3(C14C(O4)CC5C3(CCC6=C5COC6=O)C)O2)(C(C)C)OCC
Mol Log P
-2.92899999999998
Version
v2
In Ch Ikey
RLHJEIAJHAUXFM-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21649.mol2
Reference
2458
Num Hdonors
14
Drug Likeness
0.077
Num Hacceptors
23
Isomeric Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Canonical Smiles
CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)C)O)O)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
Herb Alias Names
CHEBI:2302942-[6-[[6,15-dihydroxy-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]icosan-16-yl]oxy]-4-hydroxy-2-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular Weight
1066.560
Molecular Formula
C51H86O23
Molecular Formula
C25H35NO7
Molecular Formula
C51H86O23
Num Rotatable Bonds
14
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.077