Relationship Network
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Herb: 4Ingredient: 1Target: 2Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36629
- Core Entity Id
- 43909
- Source Entity Count
- 1
- Preferred Name
- C09747
- Name En
- Pubchem Id
- 40024
- Smiles Canonical
- CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
- Molecular Formula
- C15H20O6
- Molecular Weight
- 296.3190
- Inchikey
- LINOMUASTDIRTM-LZTLOYDTSA-N
- Inchi
- InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1
- Isomeric Smiles
- CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
- Cas Id
- 10-24-2
- Ob Score
- 37.2769
- Mol Logp
- -0.8377
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5460
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
C09747
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Vomitoxin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
C09747
Role
preferred
Source
TCMBank
Preferred
Yes
Name
C09747
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
C09747
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
C09747
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
C09747
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vomitoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Vomitoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Vomitoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Vomitoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vomitoxin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Fusarium roseum
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-epi-deoxynivalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
3-epi-deoxynivalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Deoxynivalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Deoxynivalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Desoxynivalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Desoxynivalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
51481-10-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
51481-10-8
Role
alias
Source
HERB_v2
Preferred
No
Name
C09747
Role
alias
Source
SymMap_v2
Preferred
No
Name
C09747
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 7801
Role
alias
Source
HERB_v2
Preferred
No
Name
CCRIS 7801
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10022
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:10022
Role
alias
Source
TCMBank
Preferred
No
Name
DEOXYNIVALENOL
Role
alias
Source
HERB_v2
Preferred
No
Name
DEOXYNIVALENOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dehydronivalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Dehydronivalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Desoxynivalenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Desoxynivalenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR01030038
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103180002
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPR0103180002
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPR0103180002
Role
alias
Source
TCMBank
Preferred
No
Name
LMPR0103180002
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 269144
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 269144
Role
alias
Source
HERB_v2
Preferred
No
Name
Rd toxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rd toxin
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL347782
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL347782
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL347782
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL347782
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vomitoxin
Role
alias
Source
HERB_v2
Preferred
No
Name
Vomitoxin
Role
alias
Source
TCMBank
Preferred
No
Name
Vomitoxin
Role
alias
Source
SymMap_v2
Preferred
No
Name
Vomitoxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC4098317
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC4098317
Role
alias
Source
TCMBank
Preferred
No
Name
Deoxynivalenol Standard
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Deoxynivalenol standard
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
deoxynivalenol standard
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1R,2R,3S,7R,9R,10S,12S)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL20814276
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
VomitoxinFusarium roseum(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one3-epi-deoxynivalenol4-Deoxynivalenol4-Desoxynivalenol51481-10-8CCRIS 7801CHEBI:10022DEOXYNIVALENOLDehydronivalenolDesoxynivalenolLMPR01030038LMPR0103180002NSC 269144Rd toxinSCHEMBL347782ZINC4098317Deoxynivalenol Standard(1R,2R,3S,7R,9R,10S,12S)-3,10-Dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-oneSCHEMBL20814276
Cross References
Trusted external identifiers retained for this final record.
Cas
10-24-251481-10-8
Herb
HBIN019209HBIN048168HBIN023377
Npass
NPC247223
Tcmid
22602
Tcmsp
MOL004351MOL010846
Sym Map
SMIT06286SMIT18203SMIT11825
Pub Chem
4002443014744240844715213643249513456592
Tcmbank
TCMBANKIN003742TCMBANKIN039743TCMBANKIN012436
Etcm Ingredient
C09747Vomitoxindeoxynivalenol standard
Itcmdb Generated
ITX-INGREDIENT-01E31C079A56ITX-INGREDIENT-6523A0530FB4ITX-INGREDIENT-4A8CFC9A4D17
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15+/m1/s1InChI=1S/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9-,11-,12-,13-,14-,15-/m1/s1
Mol Wt
296.319
Cas Id
10-24-2
Smiles
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
Mol Log P
-0.8377000000000003
Version
v1,v2
In Ch Ikey
LINOMUASTDIRTM-LZTLOYDTSA-NLINOMUASTDIRTM-QGRHZQQGSA-N
Ob Score
37.27691837.2769181437.277
Suppress
0
Tcm Name2
Fusarium roseum
Mol2 Path
/TCM_database/2007_3d_all/22618.mol2
Reference
658
Num Hdonors
3
Drug Likeness
0.546
Num Hacceptors
6
Isomeric Smiles
CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)COCC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@]34CO4)O2)O)C)CO
Molecule Weight
296.35
Canonical Smiles
CC1=CC2C(C(C1=O)O)(C3(CC(C(C34CO4)O2)O)C)CO
Herb Alias Names
Vomitoxin3-epi-deoxynivalenol(1R,2R,3S,7R,9R,10R,12R)-3,10-dihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-oneSCHEMBL347782LMPR0103180002
Molecular Weight
296.130312.120
Molecular Weight
296.31 g/mol
Molecular Formula
C15H20O6C15H20O7
Molecular Formula
C15H20O6
Molecular Formula
C15H20O6
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.0790.291
Quantitative Estimate Of Drug Likeness（Qed）
0.3150.498