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
- 34347
- Core Entity Id
- 41373
- Source Entity Count
- 1
- Preferred Name
- T-2toxin
- Name En
- Pubchem Id
- 102515111
- Smiles Canonical
- CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
- Molecular Formula
- C24H34O9
- Molecular Weight
- 466.5270
- Inchikey
- BXFOFFBJRFZBQZ-FFAXHEMHSA-N
- Inchi
- InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17?,19+,20+,21?,22?,23+,24?/m0/s1
- Isomeric Smiles
- CC1=CC2[C@](C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 1.6927
- Num H Donors
- 1
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.2700
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
T-2 Toxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
T-2toxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
T-2toxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
T2 Toxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Fusarium tricinctum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
3'-Hydroxy T-2
Role
alias
Source
HERB_v2
Preferred
No
Name
3'-Hydroxy T-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Insariotoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Insariotoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
T-2 TOXIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
T-2 TOXIN
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
T-2 ToxinT2 ToxinFusarium tricinctum3'-Hydroxy T-2Insariotoxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045313
Tcmid
32162
Pub Chem
102515111
Tcmbank
TCMBANKIN008158TCMBANKIN035579
Etcm Ingredient
T-2 Toxin
Itcmdb Generated
ITX-INGREDIENT-23B23B4EF1EFITX-INGREDIENT-586F46133039
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17?,19+,20+,21?,22?,23+,24?/m0/s1
Mol Wt
466.5270000000004
Smiles
CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
Mol Log P
1.692699999999999
In Ch Ikey
BXFOFFBJRFZBQZ-FFAXHEMHSA-N
Tcm Name2
Fusarium tricinctum
Mol2 Path
/TCM_database/2007_3d_all/22070.mol2
Reference
658
Num Hdonors
1
Drug Likeness
0.27
Num Hacceptors
9
Isomeric Smiles
CC1=CC2[C@](C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
Canonical Smiles
CC1=CC2C(CC1OC(=O)CC(C)C)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
Herb Alias Names
Insariotoxin3'-Hydroxy T-2T-2 TOXIN
Molecular Weight
466.220
Molecular Weight
466.5 g/mol
Molecular Formula
C24H34O9
Molecular Formula
C24H34O9
Molecular Formula
C24H34O9
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.173
Quantitative Estimate Of Drug Likeness（Qed）
0.270