Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 38462
- Core Entity Id
- 64924
- Source Entity Count
- 1
- Preferred Name
- 1,4,5,6-tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
- Name En
- Pubchem Id
- 10092134
- Smiles Canonical
- CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.4390
- Inchikey
- SHZLJVCQGYKZLS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3
- Isomeric Smiles
- CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7860
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2180
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1,4,5,6-Tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1,4,5,6-tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1,4,5,6-tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1,4,5,6-tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,8-Tetrahydroxy-1,2-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9- one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,8-Tetrahydroxy-1,2-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9- one
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
776325-66-7
Role
alias
Source
HERB_v2
Preferred
No
Name
776325-66-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS022184846
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS022184846
Role
alias
Source
itcmdb_public
Preferred
No
Name
BGB32566
Role
alias
Source
HERB_v2
Preferred
No
Name
BGB32566
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4213880
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL4213880
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-69397
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-69397
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9030
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9030
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N0985
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N0985
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone3,4,5,8-Tetrahydroxy-1,2-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9- one3,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-enyl)xanthen-9-one776325-66-7AKOS022184846BGB32566CHEMBL4213880DA-69397FS-9030HY-N0985
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN001331
Tcmid
21083
Pub Chem
10092134
Tcmbank
TCMBANKIN050203
Etcm Ingredient
1,4,5,6-Tetrahydroxy-7,8-di(3-methylbut-2-enyl)xanthone
Itcmdb Generated
ITX-INGREDIENT-928CD5953FFA
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C23H24O6/c1-11(2)5-7-13-14(8-6-12(3)4)19(26)21(28)23-17(13)20(27)18-15(24)9-10-16(25)22(18)29-23/h5-6,9-10,24-26,28H,7-8H2,1-4H3
Mol Wt
396.4390000000001
Smiles
CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C
Mol Log P
4.786000000000004
In Ch Ikey
SHZLJVCQGYKZLS-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/21099.mol2
Reference
3473
Num Hdonors
4
Drug Likeness
0.218
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C
Canonical Smiles
CC(=CCC1=C(C(=C(C2=C1C(=O)C3=C(C=CC(=C3O2)O)O)O)O)CC=C(C)C)C
Herb Alias Names
1,4,5,6-Tetrahydroxy-7,8-diprenylxanthone776325-66-73,4,5,8-tetrahydroxy-1,2-bis(3-methylbut-2-enyl)xanthen-9-oneCHEMBL4213880BGB32566HY-N09853,4,5,8-Tetrahydroxy-1,2-bis(3-methyl-2-buten-1-yl)-9H-xanthen-9- oneAKOS022184846FS-9030DA-69397
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.061
Quantitative Estimate Of Drug Likeness（Qed）
0.469