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
- 24596
- Core Entity Id
- 30529
- Source Entity Count
- 1
- Preferred Name
- Ligularone
- Name En
- Pubchem Id
- 10889785
- Smiles Canonical
- CC1CCCC2C1(C(=O)C3=C(C2)OC=C3C)C
- Molecular Formula
- C14H16O2
- Molecular Weight
- 216.2800
- Inchikey
- HFUWQFBDHSXQNU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H16O2/c1-8-4-3-5-10-6-11-13(9(2)7-16-11)14(15)12(8)10/h7,10,12H,1,3-6H2,2H3
- Isomeric Smiles
- CC1=COC2=C1C(=O)C3C(C2)CCCC3=C
- Cas Id
- Ob Score
- Mol Logp
- 3.2993
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6230
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ligularone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Ligularone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ligularone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ligularone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[][1]benzouran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[][1]benzouran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:229154
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:229154
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[][1]benzouran-4-oneCHEBI:229154
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033178
Npass
NPC182258
Tcmid
12807
Pub Chem
108897855319018
Tcmbank
TCMBANKIN018247
Etcm Ingredient
Ligularone
Itcmdb Generated
ITX-INGREDIENT-05D42C376C47
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H16O2/c1-8-4-3-5-10-6-11-13(9(2)7-16-11)14(15)12(8)10/h7,10,12H,1,3-6H2,2H3
Mol Wt
216.2799999999999
Smiles
CC1CCCC2C1(C(=O)C3=C(C2)OC=C3C)C
Mol Log P
3.299320000000002
In Ch Ikey
HFUWQFBDHSXQNU-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.623
Num Hacceptors
2
Isomeric Smiles
CC1=COC2=C1C(=O)C3C(C2)CCCC3=C
Canonical Smiles
CC1=COC2=C1C(=O)C3C(C2)CCCC3=C
Herb Alias Names
CHEBI:2291543-methyl-5-methylidene-4a,6,7,8,8a,9-hexahydrobenzo[][1]benzouran-4-one
Molecular Weight
216.120
Molecular Weight
232.32 g/mol
Molecular Formula
C14H16O2
Molecular Formula
C15H20O2
Molecular Formula
C14H16O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.665