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
- 25827
- Core Entity Id
- 31901
- Source Entity Count
- 1
- Preferred Name
- Melisemine
- Name En
- Pubchem Id
- 5464379
- Smiles Canonical
- CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C
- Molecular Formula
- C20H19NO4
- Molecular Weight
- 337.3750
- Inchikey
- YGHGRNGQNFQLDH-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H19NO4/c1-20(2)13-9-10(22)5-6-11(13)14-15-12(7-8-21-19(15)20)17(24-3)18(25-4)16(14)23/h5-9,21,23H,1-4H3
- Isomeric Smiles
- CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 1.3473
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.8530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Melisemine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Melisemine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
melisemine
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034697
Tcmid
13678
Pub Chem
5464379
Tcmbank
TCMBANKIN042233
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H19NO4/c1-20(2)13-9-10(22)5-6-11(13)14-15-12(7-8-21-19(15)20)17(24-3)18(25-4)16(14)23/h5-9,21,23H,1-4H3
Mol Wt
337.3750000000001
Smiles
CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C
Mol Log P
1.3473
In Ch Ikey
YGHGRNGQNFQLDH-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/13685.mol2
Reference
5405
Num Hdonors
2
Drug Likeness
0.853
Num Hacceptors
5
Isomeric Smiles
CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C
Canonical Smiles
CC1(C2=CC(=O)C=CC2=C3C4=C1NC=CC4=C(C(=C3O)OC)OC)C
Molecular Formula
C20H19NO4
Molecular Formula
C20H19NO4
Num Rotatable Bonds
2