Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 6Links: 7
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10138
- Core Entity Id
- 14432
- Source Entity Count
- 1
- Preferred Name
- Alloxanthoxyletin
- Name En
- Pubchem Id
- 5317485
- Smiles Canonical
- CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C
- Molecular Formula
- C15H14O4
- Molecular Weight
- 258.2730
- Inchikey
- WTBVBNPZXAQTHI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 2.9858
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alloxanthoxyletin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Alloxanthoxyletin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
alloxanthoxyletin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethyl-2H,8H-pyrano(2,3-f)chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2,2-dimethyl-2H,8H-pyrano(2,3-f)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethylpyrano(2,3-h)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
731-75-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
731-75-9
Role
alias
Source
HERB_v2
Preferred
No
Name
8ZB2VP1WPQ
Role
alias
Source
itcmdb_public
Preferred
No
Name
8ZB2VP1WPQ
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL479462
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL479462
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80223371
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80223371
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-8ZB2VP1WPQ
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-8ZB2VP1WPQ
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-5-methoxy-2,2-dimethyl-2H,8H-pyrano(2,3-f)chromen-8-one5-methoxy-2,2-dimethylpyrano(2,3-h)chromen-8-one5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one731-75-98ZB2VP1WPQCHEMBL479462DTXSID80223371UNII-8ZB2VP1WPQ
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015240
Npass
NPC290605
Tcmid
941
Pub Chem
5317485
Tcmbank
TCMBANKIN046026
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H14O4/c1-15(2)7-6-10-11(17-3)8-12-9(14(10)19-15)4-5-13(16)18-12/h4-8H,1-3H3
Mol Wt
258.273
Smiles
CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C
Mol Log P
2.985800000000001
In Ch Ikey
WTBVBNPZXAQTHI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/00941.mol2
Reference
2176
Num Hdonors
0
Drug Likeness
0.738
Num Hacceptors
4
Isomeric Smiles
CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C
Canonical Smiles
CC1(C=CC2=C(C=C3C(=C2O1)C=CC(=O)O3)OC)C
Herb Alias Names
731-75-9UNII-8ZB2VP1WPQ8ZB2VP1WPQ5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one5-methoxy-2,2-dimethyl-2H,8H-pyrano(2,3-f)chromen-8-oneDTXSID802233712H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-5-methoxy-2,2-dimethylpyrano(2,3-h)chromen-8-oneCHEMBL479462
Molecular Weight
258.27 g/mol
Molecular Formula
C15H14O4
Molecular Formula
C15H14O4
Num Rotatable Bonds
1