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
- 25784
- Core Entity Id
- 31855
- Source Entity Count
- 1
- Preferred Name
- Melampomagnolide a
- Name En
- Pubchem Id
- 101630461
- Smiles Canonical
- CC1=CC2C(CCC3(C(O3)CC1)CO)C(=C)C(=O)O2
- Molecular Formula
- C15H20O4
- Molecular Weight
- 264.3210
- Inchikey
- KDQGMEXTUQAXLS-OHELNNHVSA-N
- Inchi
- InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7-/t11-,12+,13+,15+/m0/s1
- Isomeric Smiles
- C/C/1=C/[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 1.7344
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.3390
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melampomagnolide A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Melampomagnolide a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melampomagnolide a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melampomagnolide a
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034650
Tcmid
13647
Pub Chem
101630461
Tcmbank
TCMBANKIN010326
Etcm Ingredient
Melampomagnolide A
Itcmdb Generated
ITX-INGREDIENT-53752A190876
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H20O4/c1-9-3-4-13-15(8-16,19-13)6-5-11-10(2)14(17)18-12(11)7-9/h7,11-13,16H,2-6,8H2,1H3/b9-7-/t11-,12+,13+,15+/m0/s1
Mol Wt
264.321
Smiles
CC1=CC2C(CCC3(C(O3)CC1)CO)C(=C)C(=O)O2
Mol Log P
1.7344
In Ch Ikey
KDQGMEXTUQAXLS-OHELNNHVSA-N
Num Hdonors
1
Drug Likeness
0.339
Num Hacceptors
4
Isomeric Smiles
C/C/1=C/[C@@H]2[C@@H](CC[C@]3([C@H](O3)CC1)CO)C(=C)C(=O)O2
Canonical Smiles
CC1=CC2C(CCC3(C(O3)CC1)CO)C(=C)C(=O)O2
Molecular Weight
264.140
Molecular Weight
264.32 g/mol
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Molecular Formula
C15H20O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.544
Quantitative Estimate Of Drug Likeness（Qed）
0.339