Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20086
- Core Entity Id
- 25505
- Source Entity Count
- 1
- Preferred Name
- Gerontoxanthone b
- Name En
- Pubchem Id
- 14259057
- Smiles Canonical
- CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- LGFMLQQVQWNWFN-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3
- Isomeric Smiles
- CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7108
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gerontoxanthone B
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gerontoxanthone B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gerontoxanthone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gerontoxanthone b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
121825-53-4
Role
alias
Source
HERB_v2
Preferred
No
Name
121825-53-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50067590
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50067590
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478938
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL478938
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
121825-53-47,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-oneBDBM50067590CHEMBL478938
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027597
Npass
NPC234644
Tcmid
8354
Sym Map
SMIT24121
Pub Chem
14259057
Tcmbank
TCMBANKIN047988
Etcm Ingredient
Gerontoxanthone B
Itcmdb Generated
ITX-INGREDIENT-D9593B642A86ITX-INGREDIENT-F7E154625312
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H22O6/c1-6-22(2,3)16-13(24)10-14-15(18(16)26)17(25)12-9-11-7-8-23(4,5)29-20(11)19(27)21(12)28-14/h6-10,24,26-27H,1H2,2-5H3
Mol Wt
394.4230000000001
Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
Mol Log P
4.710800000000003
Version
v2
In Ch Ikey
LGFMLQQVQWNWFN-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08355.mol2
Reference
3025
Num Hdonors
3
Drug Likeness
0.43
Num Hacceptors
6
Isomeric Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
Canonical Smiles
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=C(C3=O)C(=C(C(=C4)O)C(C)(C)C=C)O)C
Herb Alias Names
7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano[3,2-b]xanthen-6-one7,9,12-trihydroxy-2,2-dimethyl-8-(2-methylbut-3-en-2-yl)pyrano(3,2-b)xanthen-6-oneCHEMBL478938BDBM50067590121825-53-4
Molecular Weight
394.140
Molecular Weight
394.4 g/mol
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.430