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
- 36846
- Core Entity Id
- 44152
- Source Entity Count
- 1
- Preferred Name
- Xanthinin
- Name En
- Pubchem Id
- 102004389
- Smiles Canonical
- CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
- Molecular Formula
- C17H22O5
- Molecular Weight
- 306.3580
- Inchikey
- DPSCQKGSAHTWSP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
- Isomeric Smiles
- CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
- Cas Id
- Ob Score
- Mol Logp
- 2.3513
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Xanthinin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Xanthinin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Xanthinin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
xanthinin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
153483-31-9
Role
alias
Source
HERB_v2
Preferred
No
Name
153483-31-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
580-49-4
Role
alias
Source
HERB_v2
Preferred
No
Name
580-49-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-(1-Acetoxy-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-(1-Acetoxy-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6-[1-(Acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ksantinin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ksantinin
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC136705
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC136705
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthumin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthumin
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
Role
alias
Source
HERB_v2
Preferred
No
Name
[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
153483-31-9580-49-46-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one6-(1-Acetoxy-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one6-[1-(Acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-oneKsantininNSC136705Xanthumin[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN048433
Tcmid
22741
Pub Chem
102004389160533
Tcmbank
TCMBANKIN004194
Etcm Ingredient
Xanthinin
Itcmdb Generated
ITX-INGREDIENT-3F40981C7AFF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
Mol Wt
306.3580000000001
Smiles
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Mol Log P
2.3513
In Ch Ikey
DPSCQKGSAHTWSP-UHFFFAOYSA-N
Num Hdonors
0
Drug Likeness
0.453
Num Hacceptors
5
Isomeric Smiles
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Canonical Smiles
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
Herb Alias Names
Xanthumin580-49-4153483-31-9Ksantinin[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetateNSC1367056-(1-(Acetyloxy)-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta(b)furan-2-one6-(1-Acetoxy-3-oxobutyl)-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one6-[1-(Acetyloxy)-3-oxobutyl]-3,3a,4,7,8,8a-hexahydro-7-methyl-3-methylene-2H-cyclohepta[b]furan-2-one
Molecular Weight
306.150
Molecular Weight
306.4 g/mol
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Molecular Formula
C17H22O5
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.922
Quantitative Estimate Of Drug Likeness（Qed）
0.453