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
- 35648
- Core Entity Id
- 42812
- Source Entity Count
- 1
- Preferred Name
- Trichurusin c
- Name En
- Pubchem Id
- 11751306
- Smiles Canonical
- CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(C)(C=C)O
- Molecular Formula
- C25H38O7
- Molecular Weight
- 450.5720
- Inchikey
- WWPCIPLSEBENOX-BEPTYZGJSA-N
- Inchi
- InChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25?/m1/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)CC(C)(C=C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.8626
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 13
- Drug Likeness
- 0.1710
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichurusin c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
trichurusin c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEBI:201215
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:201215
Role
alias
Source
HERB_v2
Preferred
No
Name
Trichurusin C/trichurusin E
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trichurusin C/trichurusin E
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R)-2-[(2S,4R)-6-hydroxy-4,6-dimethyloct-7-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
Name
[(2R,3R)-2-[(2S,4R)-6-hydroxy-4,6-dimethyloct-7-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
Aliases
Additional names normalized into the restored final schema.
CHEBI:201215Trichurusin C/trichurusin E[(2R,3R)-2-[(2S,4R)-6-hydroxy-4,6-dimethyloct-7-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
HBIN046951
Tcmid
21564
Pub Chem
11751306
Tcmbank
TCMBANKIN038656
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H38O7/c1-6-25(5,30)15-18(3)13-19(4)24-21(8-10-23(29)32-24)31-22(28)9-7-17(2)14-20(16-27)11-12-26/h6-10,14,18-21,24,26-27,30H,1,11-13,15-16H2,2-5H3/b9-7+,17-14+/t18-,19+,20+,21-,24-,25?/m1/s1
Mol Wt
450.5720000000003
Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(C)(C=C)O
Mol Log P
2.862600000000002
In Ch Ikey
WWPCIPLSEBENOX-BEPTYZGJSA-N
Mol2 Path
/TCM_database/2007_3d_all/21580.mol2
Reference
4491
Num Hdonors
3
Drug Likeness
0.171
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)CC(C)(C=C)O
Canonical Smiles
CC(CC(C)C1C(C=CC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C)CC(C)(C=C)O
Herb Alias Names
Trichurusin C/trichurusin ECHEBI:201215[(2R,3R)-2-[(2S,4R)-6-hydroxy-4,6-dimethyloct-7-en-2-yl]-6-oxo-2,3-dihydropyran-3-yl] (2E,4E,6S)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Molecular Weight
450.6 g/mol
Molecular Formula
C25H38O7
Molecular Formula
C25H38O7
Num Rotatable Bonds
13