Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25185
- Core Entity Id
- 31186
- Source Entity Count
- 1
- Preferred Name
- Lycocernuine
- Name En
- Pubchem Id
- 442481
- Smiles Canonical
- CC1CC2CC3CCCC(=O)N3C4N2C(C1)C(CC4)O
- Molecular Formula
- C16H26N2O2
- Molecular Weight
- 278.3960
- Inchikey
- IPJWEZOVCXECOG-FVUFVHQMSA-N
- Inchi
- InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1
- Isomeric Smiles
- C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O
- Cas Id
- Ob Score
- Mol Logp
- 1.7211
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.7340
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lycocernuine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lycocernuine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lycocernuine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lycocernuine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
(1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
Role
alias
Source
HERB_v2
Preferred
No
Name
6871-55-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
6871-55-2
Role
alias
Source
HERB_v2
Preferred
No
Name
C09874
Role
alias
Source
HERB_v2
Preferred
No
Name
C09874
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:6589
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6589
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331842
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID60331842
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107254
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107254
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one6871-55-2C09874CHEBI:6589DTXSID60331842Q27107254
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN033932
Npass
NPC38606
Tcmid
13177
Pub Chem
442481
Tcmbank
TCMBANKIN032501
Etcm Ingredient
Lycocernuine
Itcmdb Generated
ITX-INGREDIENT-09254F088DAE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C16H26N2O2/c1-10-7-12-9-11-3-2-4-16(20)18(11)15-6-5-14(19)13(8-10)17(12)15/h10-15,19H,2-9H2,1H3/t10-,11+,12-,13-,14-,15+/m1/s1
Mol Wt
278.396
Smiles
CC1CC2CC3CCCC(=O)N3C4N2C(C1)C(CC4)O
Mol Log P
1.7211
In Ch Ikey
IPJWEZOVCXECOG-FVUFVHQMSA-N
Num Hdonors
1
Drug Likeness
0.734
Num Hacceptors
3
Isomeric Smiles
C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@@H]4N2[C@H](C1)[C@@H](CC4)O
Canonical Smiles
CC1CC2CC3CCCC(=O)N3C4N2C(C1)C(CC4)O
Herb Alias Names
6871-55-2(1S,7S,9R,11R,13R,14R)-14-hydroxy-11-methyl-2,17-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-3-oneC09874CHEBI:6589DTXSID60331842Q27107254
Molecular Weight
278.200
Molecular Weight
278.39 g/mol
Molecular Formula
C16H26N2O2
Molecular Formula
C16H26N2O2
Molecular Formula
C16H26N2O2
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.952
Quantitative Estimate Of Drug Likeness（Qed）
0.734