Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 36843
- Core Entity Id
- 44149
- Source Entity Count
- 1
- Preferred Name
- Xanthatin
- Name En
- Pubchem Id
- 138113826
- Smiles Canonical
- CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C15H18O3
- Molecular Weight
- 246.3060
- Inchikey
- RBRPTFMVULVGIC-ZTIIIDENSA-N
- Inchi
- InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
- Isomeric Smiles
- C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.5857
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5550
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthatin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthatin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthatin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Xanthatin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xanthatin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(-)-Xanthatin
Role
alias
Source
HERB_v2
Preferred
No
Name
(-)-Xanthatin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
26791-73-1
Role
alias
Source
HERB_v2
Preferred
No
Name
26791-73-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
298X1N12LS
Role
alias
Source
HERB_v2
Preferred
No
Name
298X1N12LS
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:10058
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:10058
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404466
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL404466
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-298X1N12LS
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-298X1N12LS
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthatin (2)
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthatin (2)
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(-)-Xanthatin(3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-one(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one26791-73-1298X1N12LSCHEBI:10058CHEMBL404466UNII-298X1N12LSXanthatin (2)
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048430
Tcmid
22739
Sym Map
SMIT27468
Pub Chem
1381138265281511
Tcmbank
TCMBANKIN013783
Etcm Ingredient
Xanthatin
Itcmdb Generated
ITX-INGREDIENT-9F67AB8F105BITX-INGREDIENT-B37DEEFFE254
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4+/t9-,13+,14-/m0/s1
Mol Wt
246.306
Smiles
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2
Mol Log P
2.585700000000001
Version
v2
In Ch Ikey
RBRPTFMVULVGIC-ZTIIIDENSA-N
Suppress
0
Num Hdonors
0
Drug Likeness
0.555
Num Hacceptors
3
Isomeric Smiles
C[C@H]1C[C@H]2[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(CC=C1C=CC(=O)C)C(=C)C(=O)O2
Herb Alias Names
26791-73-1(-)-Xanthatin(3aR,7S,8aS)-7-methyl-3-methylidene-6-[(E)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one(3aR,7S,8aS)-7-Methyl-3-methylene-6-((E)-3-oxobut-1-en-1-yl)-3,3a,4,7,8,8a-hexahydro-2H-cyclohepta[b]furan-2-oneCHEBI:10058298X1N12LSCHEMBL404466UNII-298X1N12LSXanthatin (2)
Molecular Weight
246.130
Molecular Weight
246.3 g/mol
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Molecular Formula
C15H18O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.959
Quantitative Estimate Of Drug Likeness（Qed）
0.555