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
- 20085
- Core Entity Id
- 25504
- Source Entity Count
- 1
- Preferred Name
- Gerontoxanthone a
- Name En
- Pubchem Id
- 11948658
- Smiles Canonical
- CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
- Molecular Formula
- C23H22O6
- Molecular Weight
- 394.4230
- Inchikey
- YNHZDINWEJCMRF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3
- Isomeric Smiles
- CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.6001
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.5420
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Gerontoxanthone A
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone A
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Gerontoxanthone A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gerontoxanthone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gerontoxanthone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gerontoxanthone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo(11.8.0.03,11.05,9.015,20)henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one
Role
alias
Source
HERB_v2
Preferred
No
Name
10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
121825-52-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
121825-52-3
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM53426
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM53426
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517514
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL517514
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2269N05
Role
alias
Source
itcmdb_public
Preferred
No
Name
HMS2269N05
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000697637
Role
alias
Source
itcmdb_public
Preferred
No
Name
MLS000697637
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470964
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000470964
Role
alias
Source
itcmdb_public
Preferred
No
Name
cid_11948658
Role
alias
Source
HERB_v2
Preferred
No
Name
cid_11948658
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo(11.8.0.03,11.05,9.015,20)henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one121825-52-3BDBM53426CHEMBL517514HMS2269N05MLS000697637SMR000470964cid_11948658
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN027596
Npass
NPC288813
Tcmid
8353
Sym Map
SMIT24120
Pub Chem
11948658
Tcmbank
TCMBANKIN038162
Etcm Ingredient
Gerontoxanthone A
Itcmdb Generated
ITX-INGREDIENT-4018617410FEITX-INGREDIENT-8D15A7CFC052
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C23H22O6/c1-10-23(4,5)16-14(27-10)9-13-15(18(16)25)17(24)12-8-11-6-7-22(2,3)29-20(11)19(26)21(12)28-13/h6-10,25-26H,1-5H3
Mol Wt
394.4230000000001
Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
Mol Log P
4.600100000000003
Version
v2
In Ch Ikey
YNHZDINWEJCMRF-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/08354.mol2
Reference
3025
Num Hdonors
2
Drug Likeness
0.542
Num Hacceptors
6
Isomeric Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
Canonical Smiles
CC1C(C2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C5C(=C4)C=CC(O5)(C)C)O)(C)C
Herb Alias Names
MLS000697637SMR00047096410,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo(11.8.0.03,11.05,9.015,20)henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-one10,21-dihydroxy-7,8,8,18,18-pentamethyl-2,6,19-trioxapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1(13),3,5(9),10,14,16,20-heptaen-12-oneCHEMBL517514BDBM53426cid_11948658HMS2269N05121825-52-3
Molecular Weight
394.140
Molecular Weight
394.4 g/mol
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Molecular Formula
C23H22O6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.902
Quantitative Estimate Of Drug Likeness（Qed）
0.542