Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 7936
- Core Entity Id
- 11996
- Source Entity Count
- 1
- Preferred Name
- 6-oxoalstophylline
- Name En
- Pubchem Id
- 101730883
- Smiles Canonical
- CC(=O)C1=COCC2C1CC3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)C2N3C
- Molecular Formula
- C22H24N2O4
- Molecular Weight
- 380.4440
- Inchikey
- RKVHXLFGCIDETB-JYJIFUJCSA-N
- Inchi
- InChI=1S/C22H24N2O4/c1-11(25)15-9-28-10-16-14(15)8-18-21-19(22(26)20(16)24(18)3)13-6-5-12(27-4)7-17(13)23(21)2/h5-7,9,14,16,18,20H,8,10H2,1-4H3/t14-,16+,18+,20+/m0/s1
- Isomeric Smiles
- CC(=O)C1=COC[C@@H]2[C@H]1C[C@@H]3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)[C@@H]2N3C
- Cas Id
- Ob Score
- Mol Logp
- 2.8639
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8020
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
6-Oxoalstophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
6-Oxoalstophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
6-oxoalstophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
6-oxoalstophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
大叶糖胶树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA YE TANG JIAO SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Deviltree Alstonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
大叶糖胶树DA YE TANG JIAO SHUDeviltree Alstonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN012734
Npass
NPC215039
Tcmid
16282
Pub Chem
101730883
Tcmbank
TCMBANKIN048715
Etcm Ingredient
6-Oxoalstophylline
Itcmdb Generated
ITX-INGREDIENT-F6A2F062F6A3
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24N2O4/c1-11(25)15-9-28-10-16-14(15)8-18-21-19(22(26)20(16)24(18)3)13-6-5-12(27-4)7-17(13)23(21)2/h5-7,9,14,16,18,20H,8,10H2,1-4H3/t14-,16+,18+,20+/m0/s1
Mol Wt
380.4440000000001
Mol Log P
2.863900000000001
In Ch Ikey
RKVHXLFGCIDETB-JYJIFUJCSA-N
Tcm Name
大叶糖胶树
Tcm Name2
DA YE TANG JIAO SHU
Mol2 Path
/TCM_database/2007_3d_all/16293.mol2
Reference
3020
Num Hdonors
0
Tcm Name En
Deviltree Alstonia
Drug Likeness
0.802
Num Hacceptors
6
Isomeric Smiles
CC(=O)C1=COC[C@@H]2[C@H]1C[C@@H]3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)[C@@H]2N3C
Canonical Smiles
CC(=O)C1=COCC2C1CC3C4=C(C5=C(N4C)C=C(C=C5)OC)C(=O)C2N3C
Molecular Weight
366.160
Molecular Weight
380.4 g/mol
Molecular Formula
C21H22N2O4
Molecular Formula
C22H24N2O4
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.991
Quantitative Estimate Of Drug Likeness（Qed）
0.764