Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 5Herb: 1Ingredient: 1Reference: 1Target: 14Links: 21
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 37154
- Core Entity Id
- 44500
- Source Entity Count
- 1
- Preferred Name
- Zearalenone
- Name En
- Pubchem Id
- 5281576
- Smiles Canonical
- CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
- Molecular Formula
- C18H22O5
- Molecular Weight
- 318.3690
- Inchikey
- MBMQEIFVQACCCH-QBODLPLBSA-N
- Inchi
- InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
- Isomeric Smiles
- C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
- Cas Id
- Ob Score
- Mol Logp
- 3.5796
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Zearalenone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Zearalenone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Zearalenone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Zearalenone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gibberella zeae
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
(-)-Zearalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Zearalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(10S)-Zearalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(10S)-Zearalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-(-)-Zearalenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-Zearalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
17924-92-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
17924-92-4
Role
alias
Source
HERB_v2
Preferred
No
Name
F-2 toxin
Role
alias
Source
HERB_v2
Preferred
No
Name
F-2 toxin
Role
alias
Source
TCMBank
Preferred
No
Name
F-2 toxin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mycotoxin F2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Mycotoxin F2
Role
alias
Source
HERB_v2
Preferred
No
Name
Zenone
Role
alias
Source
HERB_v2
Preferred
No
Name
Zenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Zearalenone
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Zearalenone
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Gibberella zeae(-)-Zearalenone(10S)-Zearalenone(S)-(-)-Zearalenone(S)-Zearalenone17924-92-4F-2 toxinMycotoxin F2Zenonetrans-Zearalenone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048859
Npass
NPC33144
Tcmid
22958
Tcm Id
117621176313853138541433314334
Pub Chem
5281576
Tcmbank
TCMBANKIN038613
Etcm Ingredient
Zearalenone
Itcmdb Generated
ITX-INGREDIENT-4044F7A31AA0
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
Mol Wt
318.3690000000001
Mol Log P
3.579600000000004
In Ch Ikey
MBMQEIFVQACCCH-QBODLPLBSA-N
Tcm Name2
Gibberella zeae
Mol2 Path
/TCM_database/2007_3d_all/22974.mol2
Reference
658
Num Hdonors
2
Drug Likeness
0.714
Num Hacceptors
5
Isomeric Smiles
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
Canonical Smiles
CC1CCCC(=O)CCCC=CC2=C(C(=CC(=C2)O)O)C(=O)O1
Herb Alias Names
17924-92-4(-)-Zearalenonetrans-ZearalenoneMycotoxin F2ZenoneF-2 toxin(S)-Zearalenone(S)-(-)-Zearalenone(10S)-Zearalenone
Molecular Weight
318.150
Molecular Weight
318.4 g/mol
Molecular Formula
C18H22O5
Molecular Formula
C18H22O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.860
Quantitative Estimate Of Drug Likeness（Qed）
0.566