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
- 23859
- Core Entity Id
- 29704
- Source Entity Count
- 1
- Preferred Name
- Kopsifoline e
- Name En
- Pubchem Id
- 101733513
- Smiles Canonical
- COC1=CC=CC2=C1N=C3C24CCN5C4C6(CC3(C6)C(=O)OC)C=CC5
- Molecular Formula
- C21H22N2O3
- Molecular Weight
- 350.4180
- Inchikey
- IAHMIBHFRLJWQZ-RLHVNXBHSA-N
- Inchi
- InChI=1S/C21H22N2O3/c1-25-14-6-3-5-13-15(14)22-16-20(18(24)26-2)11-19(12-20)7-4-9-23-10-8-21(13,16)17(19)23/h3-7,17H,8-12H2,1-2H3/t17-,19?,20?,21-/m0/s1
- Isomeric Smiles
- COC1=CC=CC2=C1N=C3[C@]24CCN5[C@H]4C6(CC3(C6)C(=O)OC)C=CC5
- Cas Id
- Ob Score
- Mol Logp
- 2.6164
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kopsifoline e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kopsifoline e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kopsifoline e
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032250
Tcmid
12262
Pub Chem
101733513
Tcmbank
TCMBANKIN046537
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C21H22N2O3/c1-25-14-6-3-5-13-15(14)22-16-20(18(24)26-2)11-19(12-20)7-4-9-23-10-8-21(13,16)17(19)23/h3-7,17H,8-12H2,1-2H3/t17-,19?,20?,21-/m0/s1
Mol Wt
350.4180000000001
Smiles
COC1=CC=CC2=C1N=C3C24CCN5C4C6(CC3(C6)C(=O)OC)C=CC5
Mol Log P
2.616400000000001
In Ch Ikey
IAHMIBHFRLJWQZ-RLHVNXBHSA-N
Mol2 Path
/TCM_database/2007_3d_all/12266.mol2
Reference
3830
Num Hdonors
0
Drug Likeness
0.608
Num Hacceptors
5
Isomeric Smiles
COC1=CC=CC2=C1N=C3[C@]24CCN5[C@H]4C6(CC3(C6)C(=O)OC)C=CC5
Canonical Smiles
COC1=CC=CC2=C1N=C3C24CCN5C4C6(CC3(C6)C(=O)OC)C=CC5
Molecular Weight
350.4 g/mol
Molecular Formula
C21H22N2O3
Molecular Formula
C21H22N2O3
Num Rotatable Bonds
2