Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8754
- Core Entity Id
- 12898
- Source Entity Count
- 1
- Preferred Name
- 8alpha-epoxymethylacrylyloxyparthenin
- Name En
- Pubchem Id
- 101009651
- Smiles Canonical
- CC1CC(C2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
- Molecular Formula
- C19H22O7
- Molecular Weight
- 362.3780
- Inchikey
- NQAMSXWIOGXAEZ-NJBFZMNESA-N
- Inchi
- InChI=1S/C19H22O7/c1-9-7-11(25-16(22)17(3)8-24-17)13-10(2)15(21)26-14(13)18(4)12(20)5-6-19(9,18)23/h5-6,9,11,13-14,23H,2,7-8H2,1,3-4H3/t9-,11-,13-,14+,17?,18-,19+/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]([C@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
- Cas Id
- Ob Score
- Mol Logp
- 0.7010
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-alpha-Epoxymethylacrylyloxyparthenin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8alpha-epoxymethylacrylyloxyparthenin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha-epoxymethylacrylyloxyparthenin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
8-alpha-Epoxymethylacrylyloxyparthenin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013625
Tcmid
7171
Pub Chem
101009651
Etcm Ingredient
8-alpha-Epoxymethylacrylyloxyparthenin
Itcmdb Generated
ITX-INGREDIENT-E547CB144977
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O7/c1-9-7-11(25-16(22)17(3)8-24-17)13-10(2)15(21)26-14(13)18(4)12(20)5-6-19(9,18)23/h5-6,9,11,13-14,23H,2,7-8H2,1,3-4H3/t9-,11-,13-,14+,17?,18-,19+/m0/s1
Mol Wt
362.3780000000002
Mol Log P
0.7009999999999998
In Ch Ikey
NQAMSXWIOGXAEZ-NJBFZMNESA-N
Num Hdonors
1
Drug Likeness
0.438
Num Hacceptors
7
Isomeric Smiles
C[C@H]1C[C@@H]([C@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
Canonical Smiles
CC1CC(C2C(C3(C1(C=CC3=O)O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
Molecular Weight
362.140
Molecular Formula
C19H22O7
Molecular Formula
C19H22O7
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.901
Quantitative Estimate Of Drug Likeness（Qed）
0.438