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
- 10525
- Core Entity Id
- 14861
- Source Entity Count
- 1
- Preferred Name
- Alstophylline
- Name En
- Pubchem Id
- 100949563
- Smiles Canonical
- CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C=C5)OC
- Molecular Formula
- C22H26N2O3
- Molecular Weight
- 366.4610
- Inchikey
- XFPCHWBAIJUKFN-JQBZYZAUSA-N
- Inchi
- InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21?/m0/s1
- Isomeric Smiles
- CC(=O)C1=COC[C@@H]2[C@H]1CC3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C=C5)OC
- Cas Id
- Ob Score
- Mol Logp
- 3.2237
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Alstophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Alstophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Alstophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
alstophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015777
Npass
NPC222864
Tcmid
1006
Pub Chem
100949563
Tcmbank
TCMBANKIN048905
Etcm Ingredient
Alstophylline
Itcmdb Generated
ITX-INGREDIENT-6C242F83D0DC
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H26N2O3/c1-12(25)17-10-27-11-18-15(17)8-21-22-16(9-20(18)23(21)2)14-6-5-13(26-4)7-19(14)24(22)3/h5-7,10,15,18,20-21H,8-9,11H2,1-4H3/t15-,18+,20-,21?/m0/s1
Mol Wt
366.4610000000001
Smiles
CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C=C5)OC
Mol Log P
3.223700000000002
In Ch Ikey
XFPCHWBAIJUKFN-JQBZYZAUSA-N
Mol2 Path
/TCM_database/2007_3d_all/01006.mol2
Reference
3020
Num Hdonors
0
Drug Likeness
0.819
Num Hacceptors
5
Isomeric Smiles
CC(=O)C1=COC[C@@H]2[C@H]1CC3C4=C(C[C@@H]2N3C)C5=C(N4C)C=C(C=C5)OC
Canonical Smiles
CC(=O)C1=COCC2C1CC3C4=C(CC2N3C)C5=C(N4C)C=C(C=C5)OC
Molecular Weight
366.190
Molecular Weight
366.5 g/mol
Molecular Formula
C22H26N2O3
Molecular Formula
C22H26N2O3
Molecular Formula
C22H26N2O3
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.990
Quantitative Estimate Of Drug Likeness（Qed）
0.819