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
- 2319
- Core Entity Id
- 5765
- Source Entity Count
- 1
- Preferred Name
- 2-o-acetyllycorine
- Name En
- Pubchem Id
- 25147570
- Smiles Canonical
- CC(=O)OC1C=C2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
- Molecular Formula
- C18H19NO5
- Molecular Weight
- 329.3520
- Inchikey
- VDUHVXXNLXFPLR-WNRNVDISSA-N
- Inchi
- InChI=1S/C18H19NO5/c1-9(20)24-15-4-10-2-3-19-7-11-5-13-14(23-8-22-13)6-12(11)16(17(10)19)18(15)21/h4-6,15-18,21H,2-3,7-8H2,1H3/t15-,16-,17+,18+/m0/s1
- Isomeric Smiles
- CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5
- Cas Id
- Ob Score
- Mol Logp
- 1.3194
- Num H Donors
- 1
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.6190
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-O-Acetyllycorine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-o-acetyllycorine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-o-acetyllycorine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-o-acetyllycorine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Acetyllycorine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Acetyllycorine
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516707
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL516707
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00094238
Role
alias
Source
HERB_v2
Preferred
No
Name
NS00094238
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-AcetyllycorineCHEMBL516707NS00094238
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN006175
Npass
NPC304675
Tcmid
461
Pub Chem
25147570
Tcmbank
TCMBANKIN037851
Etcm Ingredient
2-O-Acetyllycorine
Itcmdb Generated
ITX-INGREDIENT-E61A9E52897A
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H19NO5/c1-9(20)24-15-4-10-2-3-19-7-11-5-13-14(23-8-22-13)6-12(11)16(17(10)19)18(15)21/h4-6,15-18,21H,2-3,7-8H2,1H3/t15-,16-,17+,18+/m0/s1
Mol Wt
329.3520000000001
Smiles
CC(=O)OC1C=C2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
Mol Log P
1.3194
In Ch Ikey
VDUHVXXNLXFPLR-WNRNVDISSA-N
Mol2 Path
/TCM_database/2007_3d_all/00461.mol2
Reference
5026
Num Hdonors
1
Drug Likeness
0.619
Num Hacceptors
6
Isomeric Smiles
CC(=O)O[C@H]1C=C2CCN3[C@H]2[C@@H]([C@@H]1O)C4=CC5=C(C=C4C3)OCO5
Canonical Smiles
CC(=O)OC1C=C2CCN3C2C(C1O)C4=CC5=C(C=C4C3)OCO5
Herb Alias Names
2-AcetyllycorineCHEMBL516707NS00094238
Molecular Weight
329.130
Molecular Weight
329.3 g/mol
Molecular Formula
C18H19NO5
Molecular Formula
C18H19NO5
Molecular Formula
C18H19NO5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.916
Quantitative Estimate Of Drug Likeness（Qed）
0.619