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
- 25258
- Core Entity Id
- 31268
- Source Entity Count
- 1
- Preferred Name
- Lyfoline
- Name En
- Pubchem Id
- 21159570
- Smiles Canonical
- COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC(=C(C=C5)O)C2=C1)O
- Molecular Formula
- C25H27NO5
- Molecular Weight
- 421.4930
- Inchikey
- CDTGNBVPXHNHGE-RDOPERODSA-N
- Inchi
- InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-/t16-,17+,21+/m1/s1
- Isomeric Smiles
- COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O
- Cas Id
- Ob Score
- Mol Logp
- 4.4014
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6650
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lyfoline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lyfoline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lyfoline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
20H-6,20-Methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one, 2,3,4,4a,5,6-hexahydro-14,18-dihydroxy-17-methoxy-, (4aS-(4aR*,6R*,9Z,20R*))-
Role
alias
Source
HERB_v2
Preferred
No
Name
20H-6,20-Methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one, 2,3,4,4a,5,6-hexahydro-14,18-dihydroxy-17-methoxy-, (4aS-(4aR*,6R*,9Z,20R*))-
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1172804
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL1172804
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epi-Lyfoline
Role
alias
Source
itcmdb_public
Preferred
No
Name
Epi-Lyfoline
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 272694
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 272694
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
20H-6,20-Methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one, 2,3,4,4a,5,6-hexahydro-14,18-dihydroxy-17-methoxy-, (4aS-(4aR*,6R*,9Z,20R*))-CHEMBL1172804Epi-LyfolineNSC 272694
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034014
Tcmid
13237
Pub Chem
211595706436825
Tcmbank
TCMBANKIN044441
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H27NO5/c1-30-24-14-18-19(13-23(24)28)21-12-17(11-16-4-2-3-9-26(16)21)31-25(29)8-6-15-5-7-22(27)20(18)10-15/h5-8,10,13-14,16-17,21,27-28H,2-4,9,11-12H2,1H3/b8-6-/t16-,17+,21+/m1/s1
Mol Wt
421.4930000000001
Smiles
COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC(=C(C=C5)O)C2=C1)O
Mol Log P
4.401400000000006
In Ch Ikey
CDTGNBVPXHNHGE-RDOPERODSA-N
Mol2 Path
/TCM_database/2007_3d_all/13244.mol2
Reference
660
Num Hdonors
2
Drug Likeness
0.665
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC(=C(C=C5)O)C2=C1)O
Canonical Smiles
COC1=C(C=C2C3CC(CC4N3CCCC4)OC(=O)C=CC5=CC(=C(C=C5)O)C2=C1)O
Herb Alias Names
Epi-LyfolineNSC 272694CHEMBL117280420H-6,20-Methano-11,15-metheno-1H,8H-benzo(g)pyrido(2,1-d)(1,5)oxaazacyclohexadecin-8-one, 2,3,4,4a,5,6-hexahydro-14,18-dihydroxy-17-methoxy-, (4aS-(4aR*,6R*,9Z,20R*))-
Molecular Weight
421.5 g/mol
Molecular Formula
C25H27NO5
Molecular Formula
C25H27NO5
Num Rotatable Bonds
1