Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Reference: 1Target: 21Links: 27
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38273
- Core Entity Id
- 63302
- Source Entity Count
- 1
- Preferred Name
- 1,3,6-trihydroxy-8-methylxanthone
- Name En
- Pubchem Id
- 5281657
- Smiles Canonical
- CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
- Molecular Formula
- C14H10O5
- Molecular Weight
- 258.2290
- Inchikey
- AQZHBCDRWFMXIN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
- Isomeric Smiles
- CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.3714
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3,6-Trihydroxy-8-methylxanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,6-trihydroxy-8-methylxanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,6-trihydroxy-8-methylxanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,6-trihydroxy-8-methylxanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,6-trihydroxy-8-methylxanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,6-trihydroxy-8-methylxanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20716-98-7
Role
alias
Source
HERB_v2
Preferred
No
Name
20716-98-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
9H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:7632
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:7632
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL466154
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL466154
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20174777
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20174777
Role
alias
Source
HERB_v2
Preferred
No
Name
Norlichexanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
Norlichexanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Xanthen-9-one, 1,3,6-trihydroxy-8-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Xanthen-9-one, 1,3,6-trihydroxy-8-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one1,3,6-trihydroxy-8-methylxanthen-9-one20716-98-79H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-CHEBI:7632CHEMBL466154DTXSID20174777NorlichexanthoneXanthen-9-one, 1,3,6-trihydroxy-8-methyl-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001101
Npass
NPC275734
Tcmid
21793
Pub Chem
5281657
Tcmbank
TCMBANKIN044527
Etcm Ingredient
1,3,6-Trihydroxy-8-methylxanthone
Itcmdb Generated
ITX-INGREDIENT-E134B198707F
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H10O5/c1-6-2-7(15)4-10-12(6)14(18)13-9(17)3-8(16)5-11(13)19-10/h2-5,15-17H,1H3
Mol Wt
258.229
Smiles
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
Mol Log P
2.371420000000002
In Ch Ikey
AQZHBCDRWFMXIN-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21809.mol2
Reference
3368
Num Hdonors
3
Drug Likeness
0.538
Num Hacceptors
5
Isomeric Smiles
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
Canonical Smiles
CC1=CC(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O
Herb Alias Names
Norlichexanthone20716-98-79H-xanthen-9-one, 1,3,6-trihydroxy-8-methyl-1,3,6-Trihydroxy-8-methyl-9H-xanthen-9-one1,3,6-trihydroxy-8-methylxanthen-9-oneCHEBI:7632CHEMBL4661541,3,6-trihydroxy-8-methyl-xanthen-9-oneXanthen-9-one, 1,3,6-trihydroxy-8-methyl-DTXSID20174777
Molecular Weight
258.050
Molecular Weight
258.23 g/mol
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Molecular Formula
C14H10O5
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.925
Quantitative Estimate Of Drug Likeness（Qed）
0.538