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
- 35647
- Core Entity Id
- 42810
- Source Entity Count
- 1
- Preferred Name
- Trichurusin b
- Name En
- Pubchem Id
- 11178088
- Smiles Canonical
- CC=C(C)CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
- Molecular Formula
- C25H40O6
- Molecular Weight
- 436.5890
- Inchikey
- OCXVGVTWMGMEPW-DVYBMHRESA-N
- Inchi
- InChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15+
- Isomeric Smiles
- C/C=C(\C)/CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C
- Cas Id
- Ob Score
- Mol Logp
- 4.1158
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 12
- Drug Likeness
- 0.2070
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trichurusin B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trichurusin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trichurusin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
毛束霉
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO SHU MEI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
2-((6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-03-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
867183-03-7
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:203260
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:203260
Role
alias
Source
HERB_v2
Preferred
No
Name
[2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-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.
毛束霉MAO SHU MEI2-((6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid2-[(6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid867183-03-7CHEBI:203260[2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046950
Tcmid
21563
Pub Chem
11178088
Tcmbank
TCMBANKIN048975
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H40O6/c1-6-17(2)13-19(4)14-20(5)25-22(8-10-24(29)31-25)30-23(28)9-7-18(3)15-21(16-27)11-12-26/h6-7,9,15,19-22,25-27H,8,10-14,16H2,1-5H3/b9-7+,17-6+,18-15+
Mol Wt
436.5890000000002
Mol Log P
4.115800000000003
In Ch Ikey
OCXVGVTWMGMEPW-DVYBMHRESA-N
Tcm Name
毛束霉
Tcm Name2
MAO SHU MEI
Mol2 Path
/TCM_database/2007_3d_all/21579.mol2
Reference
4491
Num Hdonors
2
Drug Likeness
0.207
Num Hacceptors
6
Isomeric Smiles
C/C=C(\C)/CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)/C=C/C(=C/C(CCO)CO)/C
Canonical Smiles
CC=C(C)CC(C)CC(C)C1C(CCC(=O)O1)OC(=O)C=CC(=CC(CCO)CO)C
Herb Alias Names
[2-[(E)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate(2-((E)-4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl) (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate2-((6E)-4,6-Dimethyloct-6-en-2-yl)-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acid2-[(6E)-4,6-Dimethyloct-6-en-2-yl]-6-oxooxan-3-yl (2E,4E)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoic acidCHEBI:203260867183-03-7
Molecular Weight
436.6 g/mol
Molecular Formula
C25H40O6
Num Rotatable Bonds
12