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
- 23860
- Core Entity Id
- 29705
- Source Entity Count
- 1
- Preferred Name
- Kopsifoline f
- Name En
- Pubchem Id
- 101733514
- Smiles Canonical
- COC1=CC2=C(C=C1)C34CCN5C3C6(CC(C6)(C4N2)C(=O)OC)C=CC5
- Molecular Formula
- C21H24N2O3
- Molecular Weight
- 352.4340
- Inchikey
- GZYOZTDJKRUGAW-DHBBQZMGSA-N
- Inchi
- InChI=1S/C21H24N2O3/c1-25-13-4-5-14-15(10-13)22-16-20(18(24)26-2)11-19(12-20)6-3-8-23-9-7-21(14,16)17(19)23/h3-6,10,16-17,22H,7-9,11-12H2,1-2H3/t16?,17-,19?,20?,21+/m0/s1
- Isomeric Smiles
- COC1=CC2=C(C=C1)[C@@]34CCN5[C@H]3C6(CC(C6)(C4N2)C(=O)OC)C=CC5
- Cas Id
- Ob Score
- Mol Logp
- 2.3244
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6540
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kopsifoline f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kopsifoline f
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kopsifoline f
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032251
Tcmid
12263
Pub Chem
101733514
Tcmbank
TCMBANKIN048244
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H24N2O3/c1-25-13-4-5-14-15(10-13)22-16-20(18(24)26-2)11-19(12-20)6-3-8-23-9-7-21(14,16)17(19)23/h3-6,10,16-17,22H,7-9,11-12H2,1-2H3/t16?,17-,19?,20?,21+/m0/s1
Mol Wt
352.4340000000001
Smiles
COC1=CC2=C(C=C1)C34CCN5C3C6(CC(C6)(C4N2)C(=O)OC)C=CC5
Mol Log P
2.3244
In Ch Ikey
GZYOZTDJKRUGAW-DHBBQZMGSA-N
Mol2 Path
/TCM_database/2007_3d_all/12267.mol2
Reference
3830
Num Hdonors
1
Drug Likeness
0.654
Num Hacceptors
5
Isomeric Smiles
COC1=CC2=C(C=C1)[C@@]34CCN5[C@H]3C6(CC(C6)(C4N2)C(=O)OC)C=CC5
Canonical Smiles
COC1=CC2=C(C=C1)C34CCN5C3C6(CC(C6)(C4N2)C(=O)OC)C=CC5
Molecular Weight
352.4 g/mol
Molecular Formula
C21H24N2O3
Molecular Formula
C21H24N2O3
Num Rotatable Bonds
2