IngredientID 38238
1,3,5-trihydroxy-13,13-dimethyl-2h-pyran[6,7-b]-xanthen-9-one
C18H14O6
Relationship Network
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Herb: 2Ingredient: 1Target: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38238
- Core Entity Id
- 63012
- Source Entity Count
- 1
- Preferred Name
- 1,3,5-trihydroxy-13,13-dimethyl-2h-pyran[6,7-b]-xanthen-9-one
- Name En
- Pubchem Id
- 45269778
- Smiles Canonical
- CC1(C=CC2=C(O1)C(=C3C(=C2)C(=O)C4=C(C=C(C=C4O3)O)O)O)C
- Molecular Formula
- C18H14O6
- Molecular Weight
- 326.3040
- Inchikey
- WBKWHYDUDXOZIU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3
- Isomeric Smiles
- CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC(=CC(=C4C3=O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2472
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,3,5-Trihydroxy-13,13-dimethyl-2H-pyran[6,7-b]-xanthen-9-one
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,3,5-trihydroxy-13,13-dimethyl-2h-pyran[6,7-b]-xanthen-9-one
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,3,5-trihydroxy-13,13-dimethyl-2h-pyran[6,7-b]-xanthen-9-one
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,3,5-trihydroxy-13,13-dimethyl-2h-pyran[6,7-b]-xanthen-9-one
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2H,6H-Pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,6H-Pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9,12-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9,12-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
92609-77-3
Role
alias
Source
HERB_v2
Preferred
No
Name
92609-77-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174369
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:174369
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL551983
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL551983
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00669873
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID00669873
Role
alias
Source
itcmdb_public
Preferred
No
Name
O-Demethylforbexanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
O-Demethylforbexanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17057011
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17057011
Role
alias
Source
HERB_v2
Preferred
No
Name
Y4NP4FY8AD
Role
alias
Source
itcmdb_public
Preferred
No
Name
Y4NP4FY8AD
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,6H-Pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-7,9,12-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-one7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one92609-77-3CHEBI:174369CHEMBL551983DTXSID00669873O-DemethylforbexanthoneSCHEMBL17057011Y4NP4FY8AD
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001061
Npass
NPC133970
Tcmid
21707
Pub Chem
45269778
Tcmbank
TCMBANKIN039286
Etcm Ingredient
1,3,5-Trihydroxy-13,13-dimethyl-2H-pyran[6,7-b]-xanthen-9-one
Itcmdb Generated
ITX-INGREDIENT-3AAEF029AB19
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3
Mol Wt
326.304
Smiles
CC1(C=CC2=C(O1)C(=C3C(=C2)C(=O)C4=C(C=C(C=C4O3)O)O)O)C
Mol Log P
3.247200000000001
In Ch Ikey
WBKWHYDUDXOZIU-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21723.mol2
Reference
5311
Num Hdonors
3
Drug Likeness
0.548
Num Hacceptors
6
Isomeric Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC(=CC(=C4C3=O)O)O)C
Canonical Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC(=CC(=C4C3=O)O)O)C
Herb Alias Names
O-Demethylforbexanthone92609-77-37,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one2H,6H-Pyrano[3,2-b]xanthen-6-one, 7,9,12-trihydroxy-2,2-dimethyl-7,9,12-Trihydroxy-2,2-dimethyl-2H,6H-pyrano[3,2-b]xanthen-6-oneY4NP4FY8ADCHEMBL551983SCHEMBL17057011DTXSID00669873CHEBI:174369
Molecular Weight
326.080
Molecular Formula
C18H14O6
Molecular Formula
C18H14O6
Molecular Formula
C18H14O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.924
Quantitative Estimate Of Drug Likeness（Qed）
0.548