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
- 35655
- Core Entity Id
- 42819
- Source Entity Count
- 1
- Preferred Name
- Trichurusin k
- Name En
- Pubchem Id
- 11340518
- Smiles Canonical
- CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)COC(=O)C)C
- Molecular Formula
- C27H40O7
- Molecular Weight
- 476.6100
- Inchikey
- GNSIYVQSUYJKLR-RTXPVSPMSA-N
- Inchi
- InChI=1S/C27H40O7/c1-7-18(2)14-20(4)15-21(5)27-24(9-11-26(31)34-27)33-25(30)10-8-19(3)16-23(12-13-28)17-32-22(6)29/h7-11,16,20-21,23-24,27-28H,12-15,17H2,1-6H3/b10-8+,18-7+,19-16+/t20-,21-,23-,24+,27+/m0/s1
- Isomeric Smiles
- C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)COC(=O)C)/C
- Cas Id
- Ob Score
- Mol Logp
- 4.4626
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichurusin k
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin k
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichurusin k
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R)-2-((2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-6-((acetyloxy)methyl)-8-hydroxy-4-methylocta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R)-2-((2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-6-((acetyloxy)methyl)-8-hydroxy-4-methylocta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
867183-16-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-16-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:225077
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:225077
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2R,3R)-2-((2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-6-((acetyloxy)methyl)-8-hydroxy-4-methylocta-2,4-dienoic acid867183-16-2CHEBI:225077[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046959
Tcmid
21572
Pub Chem
11340518
Tcmbank
TCMBANKIN048588
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C27H40O7/c1-7-18(2)14-20(4)15-21(5)27-24(9-11-26(31)34-27)33-25(30)10-8-19(3)16-23(12-13-28)17-32-22(6)29/h7-11,16,20-21,23-24,27-28H,12-15,17H2,1-6H3/b10-8+,18-7+,19-16+/t20-,21-,23-,24+,27+/m0/s1
Mol Wt
476.6100000000003
Smiles
CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)COC(=O)C)C
Mol Log P
4.462600000000004
In Ch Ikey
GNSIYVQSUYJKLR-RTXPVSPMSA-N
Mol2 Path
/TCM_database/2007_3d_all/21588.mol2
Reference
4491
Num Hdonors
1
Drug Likeness
0.138
Num Hacceptors
7
Isomeric Smiles
C/C=C(\C)/C[C@H](C)C[C@H](C)[C@@H]1[C@@H](C=CC(=O)O1)OC(=O)/C=C/C(=C/[C@H](CCO)COC(=O)C)/C
Canonical Smiles
CC=C(C)CC(C)CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)COC(=O)C)C
Herb Alias Names
[(2R,3R)-2-[(E,2S,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate((2R,3R)-2-((E,2S,4R)-4,6-dimethyloct-6-en-2-yl)-6-oxo-2,3-dihydropyran-3-yl) (2E,4E,6S)-6-(acetyloxymethyl)-8-hydroxy-4-methylocta-2,4-dienoate(2R,3R)-2-((2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-6-((acetyloxy)methyl)-8-hydroxy-4-methylocta-2,4-dienoic acid(2R,3R)-2-[(2S,4R,6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxo-3,6-dihydro-2H-pyran-3-yl (2E,4E,6S)-6-[(acetyloxy)methyl]-8-hydroxy-4-methylocta-2,4-dienoic acidCHEBI:225077867183-16-2
Molecular Weight
476.6 g/mol
Molecular Formula
C27H40O7
Molecular Formula
C27H40O7
Num Rotatable Bonds
13