Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18907
- Core Entity Id
- 24195
- Source Entity Count
- 1
- Preferred Name
- Eupatoranolide
- Name En
- Pubchem Id
- 5317292
- Smiles Canonical
- CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
- Molecular Formula
- C17H22O4
- Molecular Weight
- 290.3590
- Inchikey
- ARFAWNXJYKFWKI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O4/c1-8-6-15-16(10(3)17(19)21-15)13-5-9(2)14(7-12(8)13)20-11(4)18/h5,8,12-15H,6-7H2,1-4H3
- Isomeric Smiles
- CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
- Cas Id
- Ob Score
- Mol Logp
- 2.7822
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Eupatoranolide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Eupatoranolide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Eupatoranolide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
eupatoranolide
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN026152
Npass
NPC302208
Tcmid
7588
Pub Chem
5317292
Tcmbank
TCMBANKIN009373
Etcm Ingredient
Eupatoranolide
Itcmdb Generated
ITX-INGREDIENT-5588AFC6C486
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O4/c1-8-6-15-16(10(3)17(19)21-15)13-5-9(2)14(7-12(8)13)20-11(4)18/h5,8,12-15H,6-7H2,1-4H3
Mol Wt
290.359
Smiles
CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
Mol Log P
2.782200000000001
In Ch Ikey
ARFAWNXJYKFWKI-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.55
Num Hacceptors
4
Isomeric Smiles
CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
Canonical Smiles
CC1CC2C(=C(C(=O)O2)C)C3C1CC(C(=C3)C)OC(=O)C
Molecular Weight
290.150
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Molecular Formula
C17H22O4
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.346
Quantitative Estimate Of Drug Likeness（Qed）
0.805