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
- 5126
- Core Entity Id
- 8887
- Source Entity Count
- 1
- Preferred Name
- 3-oxo-7-hydroxy-3,7-secorhynchophylline
- Name En
- Pubchem Id
- 101232671
- Smiles Canonical
- CCC1CN(C(=O)CC1C(=COC)C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O
- Molecular Formula
- C22H28N2O6
- Molecular Weight
- 416.4740
- Inchikey
- BSZMATVWFZYBEG-XLNIZTGZSA-N
- Inchi
- InChI=1S/C22H28N2O6/c1-4-14-12-24(19(25)11-15(14)16(13-29-2)20(26)30-3)10-9-22(28)17-7-5-6-8-18(17)23-21(22)27/h5-8,13-15,28H,4,9-12H2,1-3H3,(H,23,27)/b16-13-/t14-,15-,22?/m0/s1
- Isomeric Smiles
- CC[C@H]1CN(C(=O)C[C@@H]1/C(=C/OC)/C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7944
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.3990
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3-Oxo-7-hydroxy-3,7-secorhynchophylline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3-oxo-7-hydroxy-3,7-secorhynchophylline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3-oxo-7-hydroxy-3,7-secorhynchophylline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-oxo-7-hydroxy-3,7-secorhynchophylline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN009410
Tcmid
16342
Pub Chem
101232671
Tcmbank
TCMBANKIN042953
Etcm Ingredient
3-Oxo-7-hydroxy-3,7-secorhynchophylline
Itcmdb Generated
ITX-INGREDIENT-A17BE30EC583
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O6/c1-4-14-12-24(19(25)11-15(14)16(13-29-2)20(26)30-3)10-9-22(28)17-7-5-6-8-18(17)23-21(22)27/h5-8,13-15,28H,4,9-12H2,1-3H3,(H,23,27)/b16-13-/t14-,15-,22?/m0/s1
Mol Wt
416.4740000000001
Smiles
CCC1CN(C(=O)CC1C(=COC)C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O
Mol Log P
1.7944
In Ch Ikey
BSZMATVWFZYBEG-XLNIZTGZSA-N
Mol2 Path
/TCM_database/2007_3d_all/16353.mol2
Reference
5341
Num Hdonors
2
Drug Likeness
0.399
Num Hacceptors
6
Isomeric Smiles
CC[C@H]1CN(C(=O)C[C@@H]1/C(=C/OC)/C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O
Canonical Smiles
CCC1CN(C(=O)CC1C(=COC)C(=O)OC)CCC2(C3=CC=CC=C3NC2=O)O
Molecular Weight
416.190
Molecular Formula
C22H28N2O6
Molecular Formula
C22H28N2O6
Molecular Formula
C22H28N2O6
Num Rotatable Bonds
7
Fda Maximum Daily Dose (Fdamdd)
0.943
Quantitative Estimate Of Drug Likeness（Qed）
0.399