Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 3Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 8753
- Core Entity Id
- 12897
- Source Entity Count
- 1
- Preferred Name
- 8alpha-epoxymethylacrylyloxyambrosin
- Name En
- Pubchem Id
- 101009653
- Smiles Canonical
- CC1CC(C2C(C3(C1C=CC3=O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
- Molecular Formula
- C19H22O6
- Molecular Weight
- 346.3790
- Inchikey
- HYVUWERGUOTBGK-ICSOSFHRSA-N
- Inchi
- InChI=1S/C19H22O6/c1-9-7-12(24-17(22)18(3)8-23-18)14-10(2)16(21)25-15(14)19(4)11(9)5-6-13(19)20/h5-6,9,11-12,14-15H,2,7-8H2,1,3-4H3/t9-,11?,12-,14-,15+,18?,19-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@@H]([C@H]2[C@H]([C@]3(C1C=CC3=O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
- Cas Id
- Ob Score
- Mol Logp
- 1.5861
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4290
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
8-alpha-Epoxymethylacrylyloxyambrosin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
8alpha-epoxymethylacrylyloxyambrosin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
8alpha-epoxymethylacrylyloxyambrosin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
8-alpha-Epoxymethylacrylyloxyambrosin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN013624
Tcmid
7169
Pub Chem
101009653
Etcm Ingredient
8-alpha-Epoxymethylacrylyloxyambrosin
Itcmdb Generated
ITX-INGREDIENT-9F684CAAE5D8
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H22O6/c1-9-7-12(24-17(22)18(3)8-23-18)14-10(2)16(21)25-15(14)19(4)11(9)5-6-13(19)20/h5-6,9,11-12,14-15H,2,7-8H2,1,3-4H3/t9-,11?,12-,14-,15+,18?,19-/m0/s1
Mol Wt
346.3790000000001
Mol Log P
1.5861
In Ch Ikey
HYVUWERGUOTBGK-ICSOSFHRSA-N
Num Hdonors
0
Drug Likeness
0.429
Num Hacceptors
6
Isomeric Smiles
C[C@H]1C[C@@H]([C@H]2[C@H]([C@]3(C1C=CC3=O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
Canonical Smiles
CC1CC(C2C(C3(C1C=CC3=O)C)OC(=O)C2=C)OC(=O)C4(CO4)C
Molecular Weight
346.140
Molecular Formula
C19H22O6
Molecular Formula
C19H22O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.738
Quantitative Estimate Of Drug Likeness（Qed）
0.328