IngredientID 7517
6beta-angeloyloxy-10beta-hydroxy-8beta-methoxyere-mophil-7(11)-en-12,8alpha-olide
C21H30O6
Relationship Network
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Herb: 2Ingredient: 1Target: 2Links: 6
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7517
- Core Entity Id
- 11537
- Source Entity Count
- 1
- Preferred Name
- 6beta-angeloyloxy-10beta-hydroxy-8beta-methoxyere-mophil-7(11)-en-12,8alpha-olide
- Name En
- Pubchem Id
- 24828613
- Smiles Canonical
- CC=C(C)C(=O)OC1CCC(C2(C1(CC3(C(=C(C(=O)O3)C)C2)OC)O)C)C
- Molecular Formula
- C21H30O6
- Molecular Weight
- 378.4650
- Inchikey
- XNOMSXWCVIAZGH-VSNSMCLMSA-N
- Inchi
- InChI=1S/C21H30O6/c1-7-12(2)17(22)26-16-9-8-13(3)19(5)10-15-14(4)18(23)27-21(15,25-6)11-20(16,19)24/h7,13,16,24H,8-11H2,1-6H3/b12-7-/t13-,16-,19+,20+,21-/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@]1(C[C@]3(C(=C(C(=O)O3)C)C2)OC)O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.0415
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6000
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-beta-Angeloyloxy-10-beta-hydroxy-8-beta-methoxyeremophil-7(11)-en-12,8-alpha-olide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6beta-angeloyloxy-10beta-hydroxy-8beta-methoxyere-mophil-7(11)-en-12,8alpha-olide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6beta-angeloyloxy-10beta-hydroxy-8beta-methoxyere-mophil-7(11)-en-12,8alpha-olide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
6-beta-Angeloyloxy-10-beta-hydroxy-8-beta-methoxyeremophil-7(11)-en-12,8-alpha-olide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012257
Tcmid
1229
Pub Chem
24828613
Etcm Ingredient
6-beta-Angeloyloxy-10-beta-hydroxy-8-beta-methoxyeremophil-7(11)-en-12,8-alpha-olide
Itcmdb Generated
ITX-INGREDIENT-07D06B263AD2
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H30O6/c1-7-12(2)17(22)26-16-9-8-13(3)19(5)10-15-14(4)18(23)27-21(15,25-6)11-20(16,19)24/h7,13,16,24H,8-11H2,1-6H3/b12-7-/t13-,16-,19+,20+,21-/m0/s1
Mol Wt
378.4650000000001
Mol Log P
3.041500000000002
In Ch Ikey
XNOMSXWCVIAZGH-VSNSMCLMSA-N
Num Hdonors
1
Drug Likeness
0.6
Num Hacceptors
6
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@H]1CC[C@@H]([C@@]2([C@]1(C[C@]3(C(=C(C(=O)O3)C)C2)OC)O)C)C
Canonical Smiles
CC=C(C)C(=O)OC1CCC(C2(C1(CC3(C(=C(C(=O)O3)C)C2)OC)O)C)C
Molecular Weight
378.200
Molecular Formula
C21H30O6
Molecular Formula
C21H30O6
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.950
Quantitative Estimate Of Drug Likeness（Qed）
0.600