Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 12Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20090
- Core Entity Id
- 25509
- Source Entity Count
- 1
- Preferred Name
- Gerontoxanthone i
- Name En
- Pubchem Id
- 14412270
- Smiles Canonical
- CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C
- Molecular Formula
- C23H24O6
- Molecular Weight
- 396.4390
- Inchikey
- SHKQTNVZRNUENO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H24O6/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7409
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.2880
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gerontoxanthone I
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone I
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Gerontoxanthone I
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gerontoxanthone i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gerontoxanthone i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
构棘
Role
TCM_name
Source
TCMBank
Preferred
No
Name
GOU JI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-9-xanthenone
Role
alias
Source
HERB_v2
Preferred
No
Name
1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-9-xanthenone
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-(1,1-dimethylallyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)xanthone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(1,1-dimethylallyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)xanthone
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM53423
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM53423
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478791
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL478791
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2271P03
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2271P03
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697632
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697632
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470960
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470960
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_14412270
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_14412270
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
构棘GOU JI1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-9-xanthenone1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one4-(1,1-dimethylallyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)xanthoneBDBM53423CHEMBL478791HMS2271P03MLS000697632SMR000470960cid_14412270
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027601
Npass
NPC304008
Tcmid
8358
Sym Map
SMIT24124
Pub Chem
14412270
Tcmbank
TCMBANKIN049836
Etcm Ingredient
Gerontoxanthone I
Itcmdb Generated
ITX-INGREDIENT-29CD6CF92B48ITX-INGREDIENT-53C5353623A6
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H24O6/c1-6-23(4,5)16-19(27)12(8-7-11(2)3)17(25)15-18(26)13-9-10-14(24)20(28)21(13)29-22(15)16/h6-7,9-10,24-25,27-28H,1,8H2,2-5H3
Mol Wt
396.4390000000001
Mol Log P
4.740900000000005
Version
v2
In Ch Ikey
SHKQTNVZRNUENO-UHFFFAOYSA-N
Suppress
0
Tcm Name
构棘
Tcm Name2
GOU JI
Mol2 Path
/TCM_database/2007_3d_all/08359.mol2
Reference
3025
Num Hdonors
4
Drug Likeness
0.288
Num Hacceptors
6
Isomeric Smiles
CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C
Canonical Smiles
CC(=CCC1=C(C2=C(C(=C1O)C(C)(C)C=C)OC3=C(C2=O)C=CC(=C3O)O)O)C
Herb Alias Names
MLS000697632SMR000470960CHEMBL478791BDBM53423cid_14412270HMS2271P031,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)-9-xanthenone1,3,5,6-tetrahydroxy-4-(2-methylbut-3-en-2-yl)-2-(3-methylbut-2-enyl)xanthen-9-one4-(1,1-dimethylallyl)-1,3,5,6-tetrahydroxy-2-(3-methylbut-2-enyl)xanthone
Molecular Weight
396.160
Molecular Weight
396.4 g/mol
Molecular Formula
C23H24O6
Molecular Formula
C23H24O6
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.055
Quantitative Estimate Of Drug Likeness（Qed）
0.288