Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35413
- Core Entity Id
- 42550
- Source Entity Count
- 1
- Preferred Name
- Toxol
- Name En
- Pubchem Id
- 441948
- Smiles Canonical
- CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O
- Molecular Formula
- C13H14O3
- Molecular Weight
- 218.2520
- Inchikey
- KWZYQHQNOWRQRG-OLZOCXBDSA-N
- Inchi
- InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1
- Isomeric Smiles
- CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O
- Cas Id
- Ob Score
- Mol Logp
- 2.2597
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toxol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Toxol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toxol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
toxol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone
Role
alias
Source
HERB_v2
Preferred
No
Name
26296-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
26296-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-247530
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-247530
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-YQX3QAA4JL
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-YQX3QAA4JL
Role
alias
Source
itcmdb_public
Preferred
No
Name
YQX3QAA4JL
Role
alias
Source
itcmdb_public
Preferred
No
Name
YQX3QAA4JL
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanone26296-56-0Benzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-NSC-247530UNII-YQX3QAA4JLYQX3QAA4JL
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046603
Npass
NPC57525
Tcmid
21470
Pub Chem
441948
Tcmbank
TCMBANKIN047471
Etcm Ingredient
Toxol
Itcmdb Generated
ITX-INGREDIENT-204122B9780D
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H14O3/c1-7(2)13-12(15)10-6-9(8(3)14)4-5-11(10)16-13/h4-6,12-13,15H,1H2,2-3H3/t12-,13+/m1/s1
Mol Wt
218.252
Smiles
CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O
Mol Log P
2.259700000000001
In Ch Ikey
KWZYQHQNOWRQRG-OLZOCXBDSA-N
Mol2 Path
/TCM_database/2007_3d_all/21486.mol2
Reference
658
Num Hdonors
1
Drug Likeness
0.611
Num Hacceptors
3
Isomeric Smiles
CC(=C)[C@H]1[C@@H](C2=C(O1)C=CC(=C2)C(=O)C)O
Canonical Smiles
CC(=C)C1C(C2=C(O1)C=CC(=C2)C(=O)C)O
Herb Alias Names
YQX3QAA4JL26296-56-0NSC-247530UNII-YQX3QAA4JL1-((2S,3R)-2,3-Dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)ethanone1-[(2S,3R)-3-hydroxy-2-prop-1-en-2-yl-2,3-dihydro-1-benzofuran-5-yl]ethanoneBenzofuran, 5-acetyl-2,3-dihydro-3-hydroxy-2-isopropenyl-, (2S,3R)-(-)-Ketone, 2,3-dihydro-3-hydroxy-2-isopropenyl-5-benzofuranyl methyl, (2S,3S)-Ethanone, 1-((2S,3R)-2,3-dihydro-3-hydroxy-2-(1-methylethenyl)-5-benzofuranyl)-
Molecular Weight
218.090
Molecular Weight
218.25 g/mol
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Molecular Formula
C13H14O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.172
Quantitative Estimate Of Drug Likeness（Qed）
0.611