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
- 35729
- Core Entity Id
- 42903
- Source Entity Count
- 1
- Preferred Name
- Trigofoenoside f1
- Name En
- Pubchem Id
- 67739114
- Smiles Canonical
- CCOC(COC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC
- Molecular Formula
- C37H64O6Si
- Molecular Weight
- 632.9990
- Inchikey
- DHBHYTUCIPQLRV-JZCDECRTSA-N
- Inchi
- InChI=1S/C37H64O6Si/c1-10-39-33(40-11-2)26-42-37(28-17-21-38-25-28)20-16-32-30-13-12-27-24-29(41-22-23-43-44(8,9)34(3,4)5)14-18-35(27,6)31(30)15-19-36(32,37)7/h17,21,25,27,29-33H,10-16,18-20,22-24,26H2,1-9H3/t27-,29+,30-,31+,32+,35+,36+,37-/m1/s1
- Isomeric Smiles
- CCOC(CO[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC
- Cas Id
- Ob Score
- Mol Logp
- 9.3403
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trigofoenoside F1
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside F1
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trigofoenoside F1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trigofoenoside f1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Trigofoenoside f1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
trigofoenoside f1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
SCHEMBL8964524
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8964524
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
SCHEMBL8964524
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN047053
Tcmid
21640
Sym Map
SMIT27294
Pub Chem
67739114
Tcmbank
TCMBANKIN043179
Etcm Ingredient
Trigofoenoside F1
Itcmdb Generated
ITX-INGREDIENT-3BB405D1B735ITX-INGREDIENT-C4547E3FA0E9
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C37H64O6Si/c1-10-39-33(40-11-2)26-42-37(28-17-21-38-25-28)20-16-32-30-13-12-27-24-29(41-22-23-43-44(8,9)34(3,4)5)14-18-35(27,6)31(30)15-19-36(32,37)7/h17,21,25,27,29-33H,10-16,18-20,22-24,26H2,1-9H3/t27-,29+,30-,31+,32+,35+,36+,37-/m1/s1
Mol Wt
632.9990000000004
Smiles
CCOC(COC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC
Mol Log P
9.340300000000003
Version
v2
In Ch Ikey
DHBHYTUCIPQLRV-JZCDECRTSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21656.mol2
Reference
2458
Num Hdonors
0
Drug Likeness
0.123
Num Hacceptors
6
Isomeric Smiles
CCOC(CO[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC
Canonical Smiles
CCOC(COC1(CCC2C1(CCC3C2CCC4C3(CCC(C4)OCCO[Si](C)(C)C(C)(C)C)C)C)C5=COC=C5)OCC
Herb Alias Names
SCHEMBL8964524
Molecular Weight
632.450
Molecular Formula
C37H64O6Si
Molecular Formula
C37H64O6Si
Molecular Formula
C37H64O6Si
Num Rotatable Bonds
13
Fda Maximum Daily Dose (Fdamdd)
0.326
Quantitative Estimate Of Drug Likeness（Qed）
0.123