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
- 19313
- Core Entity Id
- 24645
- Source Entity Count
- 1
- Preferred Name
- Fomannoxin
- Name En
- Pubchem Id
- 163013
- Smiles Canonical
- CC(=C)C1CC2=C(O1)C=CC(=C2)C=O
- Molecular Formula
- C12H12O2
- Molecular Weight
- 188.2260
- Inchikey
- MPEXJCQZHBHGMC-LBPRGKRZSA-N
- Inchi
- InChI=1S/C12H12O2/c1-8(2)12-6-10-5-9(7-13)3-4-11(10)14-12/h3-5,7,12H,1,6H2,2H3/t12-/m0/s1
- Isomeric Smiles
- CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C=O
- Cas Id
- Ob Score
- Mol Logp
- 2.3787
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5260
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Fomannoxin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Fomannoxin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Fomannoxin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
fomannoxin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(Prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(1-methylethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(1-methylethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
63587-64-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
63587-64-4
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4099389
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4099389
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-214755
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-214755
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60979804
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID60979804
Role
alias
Source
itcmdb_public
Preferred
No
Name
Z1511751448
Role
alias
Source
HERB_v2
Preferred
No
Name
Z1511751448
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde2,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxaldehyde2-(Prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(1-methylethenyl)-63587-64-4CHEMBL4099389DB-214755DTXSID60979804Z1511751448
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026631
Npass
NPC265634
Tcmid
30969
Pub Chem
163013
Tcmbank
TCMBANKIN035667
Etcm Ingredient
Fomannoxin
Itcmdb Generated
ITX-INGREDIENT-D455CB490372
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C12H12O2/c1-8(2)12-6-10-5-9(7-13)3-4-11(10)14-12/h3-5,7,12H,1,6H2,2H3/t12-/m0/s1
Mol Wt
188.226
Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C=O
Mol Log P
2.3787
In Ch Ikey
MPEXJCQZHBHGMC-LBPRGKRZSA-N
Num Hdonors
0
Drug Likeness
0.526
Num Hacceptors
2
Isomeric Smiles
CC(=C)[C@@H]1CC2=C(O1)C=CC(=C2)C=O
Canonical Smiles
CC(=C)C1CC2=C(O1)C=CC(=C2)C=O
Herb Alias Names
63587-64-42,3-Dihydro-2-(1-methylethenyl)-5-benzofurancarboxaldehyde(2S)-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-carbaldehyde5-Benzofurancarboxaldehyde, 2,3-dihydro-2-(1-methylethenyl)-CHEMBL4099389DTXSID60979804DB-214755Z15117514482-(Prop-1-en-2-yl)-2,3-dihydro-1-benzofuran-5-carbaldehyde
Molecular Weight
188.080
Molecular Weight
188.22 g/mol
Molecular Formula
C12H12O2
Molecular Formula
C12H12O2
Molecular Formula
C12H12O2
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.788
Quantitative Estimate Of Drug Likeness（Qed）
0.526