Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 10Links: 11
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35414
- Core Entity Id
- 42552
- Source Entity Count
- 1
- Preferred Name
- Toxyloxanthone c
- Name En
- Pubchem Id
- 5495919
- Smiles Canonical
- CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
- Molecular Formula
- C18H16O6
- Molecular Weight
- 328.3200
- Inchikey
- UMGNGSNVYJDUQS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3
- Isomeric Smiles
- CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.1215
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4330
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Toxyloxanthone C
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Toxyloxanthone C
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Toxyloxanthone C
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Toxyloxanthone c
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Toxyloxanthone c
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
toxyloxanthone c
Role
preferred
Source
TCMBank
Preferred
Yes
Name
4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM53425
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM53425
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL459022
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL459022
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-257315
Role
alias
Source
itcmdb_public
Preferred
No
Name
DB-257315
Role
alias
Source
HERB_v2
Preferred
No
Name
HMS2271A05
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2271A05
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697644
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697644
Role
alias
Source
itcmdb_public
Preferred
No
Name
REGID_for_CID_5495919
Role
alias
Source
HERB_v2
Preferred
No
Name
REGID_for_CID_5495919
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000470971
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000470971
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_5495919
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_5495919
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
4,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-oneBDBM53425CHEMBL459022DB-257315HMS2271A05MLS000697644REGID_for_CID_5495919SMR000470971cid_5495919
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN046604
Npass
NPC205265
Tcmid
21472
Sym Map
SMIT27222
Pub Chem
5495919
Tcmbank
TCMBANKIN039600
Etcm Ingredient
Toxyloxanthone C
Itcmdb Generated
ITX-INGREDIENT-A2A914199AF3ITX-INGREDIENT-B72E5532E195
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H16O6/c1-7-18(2,3)13-11(23-7)6-10-12(16(13)22)14(20)8-4-5-9(19)15(21)17(8)24-10/h4-7,19,21-22H,1-3H3
Mol Wt
328.32
Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
Mol Log P
3.121500000000002
Version
v2
In Ch Ikey
UMGNGSNVYJDUQS-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/21488.mol2
Reference
3025, 4713
Num Hdonors
3
Drug Likeness
0.433
Num Hacceptors
6
Isomeric Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
Canonical Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)O)(C)C
Herb Alias Names
MLS000697644SMR0004709714,8,9-trihydroxy-2,3,3-trimethyl-2H-furo[3,2-b]xanthen-5-oneCHEMBL459022BDBM53425cid_5495919REGID_for_CID_5495919HMS2271A05DB-257315
Molecular Weight
328.090
Molecular Weight
328.3 g/mol
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Molecular Formula
C18H16O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.747
Quantitative Estimate Of Drug Likeness（Qed）
0.433