Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35651
- Core Entity Id
- 42815
- Source Entity Count
- 1
- Preferred Name
- Trichurusin f
- Name En
- Pubchem Id
- 11282322
- Smiles Canonical
- CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
- Molecular Formula
- C25H36O7
- Molecular Weight
- 448.5560
- Inchikey
- PRTVRCOTGRINLU-KQFAVRCNSA-N
- Inchi
- InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1
- Isomeric Smiles
- C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C/C=O)/C
- Cas Id
- Ob Score
- Mol Logp
- 3.0708
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1930
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichurusin f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichurusin f
Role
preferred
Source
TCMBank
Preferred
Yes
Name
((2R,3R)-2-((E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-((2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R)-2-[(2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-08-2
Role
alias
Source
HERB_v2
Preferred
No
Name
867183-08-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:201265
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:201265
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
((2R,3R)-2-((E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate(2R,3R)-2-((2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid(2R,3R)-2-[(2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid867183-08-2CHEBI:201265[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046954
Tcmid
21567
Pub Chem
11282322
Tcmbank
TCMBANKIN043175
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H36O7/c1-17(15-21(16-28)10-12-27)5-7-23(29)31-22-6-8-24(30)32-25(22)20(4)14-19(3)13-18(2)9-11-26/h5-9,11,15,19-22,25,27-28H,10,12-14,16H2,1-4H3/b7-5+,17-15+,18-9+/t19-,20-,21-,22+,25+/m0/s1
Mol Wt
448.5560000000003
Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
Mol Log P
3.070800000000002
In Ch Ikey
PRTVRCOTGRINLU-KQFAVRCNSA-N
Mol2 Path
/TCM_database/2007_3d_all/21583.mol2
Reference
4491
Num Hdonors
2
Drug Likeness
0.193
Num Hacceptors
7
Isomeric Smiles
C[C@H](C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)CO)/C)C/C(=C/C=O)/C
Canonical Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(=CC=O)C
Herb Alias Names
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate((2R,3R)-2-((E,2S,4R)-4,6-dimethyl-8-oxooct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate(2R,3R)-2-((2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid(2R,3R)-2-[(2S,4R)-4,6-Dimethyl-8-oxooct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acidCHEBI:201265867183-08-2
Molecular Weight
448.5 g/mol
Molecular Formula
C25H36O7
Molecular Formula
C25H36O7
Num Rotatable Bonds
13