Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13439
- Core Entity Id
- 18107
- Source Entity Count
- 1
- Preferred Name
- Caledonixanthone e
- Name En
- Pubchem Id
- 5464634
- Smiles Canonical
- CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C
- Molecular Formula
- C19H16O6
- Molecular Weight
- 340.3310
- Inchikey
- ZIEUXPKJRAAADX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H16O6/c1-19(2)8-7-10-16-12(14(22)18(23-3)17(10)25-19)13(21)9-5-4-6-11(20)15(9)24-16/h4-8,20,22H,1-3H3
- Isomeric Smiles
- CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.5502
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6590
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Caledonixanthone e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Caledonixanthone e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
caledonixanthone e
Role
preferred
Source
TCMBank
Preferred
Yes
Name
416848-70-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
416848-70-9
Role
alias
Source
HERB_v2
Preferred
No
Name
6,11-dihydroxy-5-methoxy-3,3-dimethylpyrano(2,3-c)xanthen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
6,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
Caledoni-xanthone e
Role
alias
Source
HERB_v2
Preferred
No
Name
Caledoni-xanthone e
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
416848-70-96,11-dihydroxy-5-methoxy-3,3-dimethylpyrano(2,3-c)xanthen-7-one6,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[2,3-c]xanthen-7-oneCaledoni-xanthone e
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019371
Npass
NPC290450
Tcmid
2962
Pub Chem
5464634
Tcmbank
TCMBANKIN045748
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H16O6/c1-19(2)8-7-10-16-12(14(22)18(23-3)17(10)25-19)13(21)9-5-4-6-11(20)15(9)24-16/h4-8,20,22H,1-3H3
Mol Wt
340.3310000000001
Smiles
CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C
Mol Log P
3.550200000000002
In Ch Ikey
ZIEUXPKJRAAADX-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/02962.mol2
Reference
4995
Num Hdonors
2
Drug Likeness
0.659
Num Hacceptors
6
Isomeric Smiles
CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C
Canonical Smiles
CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=CC=C4)O)C
Herb Alias Names
6,11-dihydroxy-5-methoxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one6,11-dihydroxy-5-methoxy-3,3-dimethylpyrano(2,3-c)xanthen-7-oneCaledoni-xanthone e6,11-dihydroxy-5-methoxy-3,3-dimethyl-pyrano[2,3-c]xanthen-7-one416848-70-9
Molecular Weight
340.3 g/mol
Molecular Formula
C19H16O6
Molecular Formula
C19H16O6
Num Rotatable Bonds
1