Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 20736
- Core Entity Id
- 26230
- Source Entity Count
- 1
- Preferred Name
- Griffithdione
- Name En
- Pubchem Id
- 10495999
- Smiles Canonical
- CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC
- Molecular Formula
- C19H15NO4
- Molecular Weight
- 321.3320
- Inchikey
- XURJNCATKSWBQE-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H15NO4/c1-9-10-6-4-5-7-11(10)15-14-12(8-13(23-2)18(15)24-3)17(21)19(22)20-16(9)14/h4-8H,1-3H3,(H,20,22)
- Isomeric Smiles
- CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.4534
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Griffithdione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Griffithdione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Griffithdione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
griffithdione
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN028421
Npass
NPC124252
Tcmid
9005
Pub Chem
10495999
Tcmbank
TCMBANKIN044723
Etcm Ingredient
Griffithdione
Itcmdb Generated
ITX-INGREDIENT-682C1C394C6E
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H15NO4/c1-9-10-6-4-5-7-11(10)15-14-12(8-13(23-2)18(15)24-3)17(21)19(22)20-16(9)14/h4-8H,1-3H3,(H,20,22)
Mol Wt
321.332
Smiles
CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC
Mol Log P
3.453420000000001
In Ch Ikey
XURJNCATKSWBQE-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/09006.mol2
Reference
2447, 5453
Num Hdonors
1
Drug Likeness
0.58
Num Hacceptors
4
Isomeric Smiles
CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC
Canonical Smiles
CC1=C2C3=C(C4=CC=CC=C14)C(=C(C=C3C(=O)C(=O)N2)OC)OC
Molecular Weight
321.100
Molecular Weight
321.3 g/mol
Molecular Formula
C19H15NO4
Molecular Formula
C19H15NO4
Molecular Formula
C19H15NO4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.242
Quantitative Estimate Of Drug Likeness（Qed）
0.440