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
- 23856
- Core Entity Id
- 29701
- Source Entity Count
- 1
- Preferred Name
- Kopsifoline b
- Name En
- Pubchem Id
- 12116552
- Smiles Canonical
- COC1=CC=CC2=C1NC3(C24CCN5C4C6(CCC3(C6)C(=O)OC)C(CC5)O)O
- Molecular Formula
- C22H28N2O5
- Molecular Weight
- 400.4750
- Inchikey
- YMCNNJZCEKSTAM-NDLLKGBYSA-N
- Inchi
- InChI=1S/C22H28N2O5/c1-28-14-5-3-4-13-16(14)23-22(27)20(18(26)29-2)8-7-19(12-20)15(25)6-10-24-11-9-21(13,22)17(19)24/h3-5,15,17,23,25,27H,6-12H2,1-2H3/t15-,17-,19+,20-,21+,22-/m0/s1
- Isomeric Smiles
- COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H](CC5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.2293
- Num H Donors
- 3
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6430
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Kopsifoline b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Kopsifoline b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
kopsifoline b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032247
Npass
NPC62831
Tcmid
12259
Pub Chem
12116552
Tcmbank
TCMBANKIN047851
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H28N2O5/c1-28-14-5-3-4-13-16(14)23-22(27)20(18(26)29-2)8-7-19(12-20)15(25)6-10-24-11-9-21(13,22)17(19)24/h3-5,15,17,23,25,27H,6-12H2,1-2H3/t15-,17-,19+,20-,21+,22-/m0/s1
Mol Wt
400.4750000000001
Smiles
COC1=CC=CC2=C1NC3(C24CCN5C4C6(CCC3(C6)C(=O)OC)C(CC5)O)O
Mol Log P
1.2293
In Ch Ikey
YMCNNJZCEKSTAM-NDLLKGBYSA-N
Mol2 Path
/TCM_database/2007_3d_all/12263.mol2
Reference
3830
Num Hdonors
3
Drug Likeness
0.643
Num Hacceptors
7
Isomeric Smiles
COC1=CC=CC2=C1N[C@]3([C@]24CCN5[C@H]4[C@@]6(CC[C@]3(C6)C(=O)OC)[C@H](CC5)O)O
Canonical Smiles
COC1=CC=CC2=C1NC3(C24CCN5C4C6(CCC3(C6)C(=O)OC)C(CC5)O)O
Molecular Weight
400.5 g/mol
Molecular Formula
C22H28N2O5
Molecular Formula
C22H28N2O5
Num Rotatable Bonds
2