Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32026
- Core Entity Id
- 38786
- Source Entity Count
- 1
- Preferred Name
- Rosmarinine
- Name En
- Pubchem Id
- 5281745
- Smiles Canonical
- CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
- Molecular Formula
- C18H27NO6
- Molecular Weight
- 353.4150
- Inchikey
- YEXVXKIMPBHRQR-VFQWDWSUSA-N
- Inchi
- InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1
- Isomeric Smiles
- C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C
- Cas Id
- Ob Score
- Mol Logp
- 0.2435
- Num H Donors
- 2
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4760
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Rosmarinine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Rosmarinine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Rosmarinine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Rosmarinine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
rosmarinine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
520-65-0
Role
alias
Source
HERB_v2
Preferred
No
Name
520-65-0
Role
alias
Source
TCMBank
Preferred
No
Name
520-65-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040753813
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040753813
Role
alias
Source
itcmdb_public
Preferred
No
Name
C10380
Role
alias
Source
HERB_v2
Preferred
No
Name
C10380
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:8896
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:8896
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL1985054
Role
alias
Source
TCMBank
Preferred
No
Name
FS-6747
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-6747
Role
alias
Source
itcmdb_public
Preferred
No
Name
NF2N9W4Q5V
Role
alias
Source
HERB_v2
Preferred
No
Name
NF2N9W4Q5V
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-125830
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-125830
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC125830
Role
alias
Source
TCMBank
Preferred
No
Name
Q27108173
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27108173
Role
alias
Source
itcmdb_public
Preferred
No
Name
Rosmarinine
Role
alias
Source
TCMBank
Preferred
No
Name
Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
520-65-0AKOS040753813C10380CHEBI:8896CHEMBL1985054FS-6747NF2N9W4Q5VNSC-125830NSC125830Q27108173Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN042441
Tcmid
18911
Sym Map
SMIT17498
Pub Chem
5281745
Tcmbank
TCMBANKIN000144
Etcm Ingredient
Rosmarinine
Itcmdb Generated
ITX-INGREDIENT-D2815DB842E3
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C18H27NO6/c1-4-11-7-10(2)18(3,23)17(22)24-9-12-13(20)8-19-6-5-14(15(12)19)25-16(11)21/h4,10,12-15,20,23H,5-9H2,1-3H3/b11-4-/t10-,12+,13-,14-,15-,18-/m1/s1
Mol Wt
353.4150000000001
Smiles
CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
Mol Log P
0.2435000000000004
Version
v1,v2
In Ch Ikey
YEXVXKIMPBHRQR-VFQWDWSUSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.476
Num Hacceptors
7
Isomeric Smiles
C/C=C\1/C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O)C
Canonical Smiles
CC=C1CC(C(C(=O)OCC2C(CN3C2C(CC3)OC1=O)O)(C)O)C
Herb Alias Names
520-65-0C10380NF2N9W4Q5VNSC-125830CHEBI:8896Senecionan-11,16-dione, 1,2-dihydro-2,12-dihydroxy-, (1alpha,2alpha)-AKOS040753813FS-6747Q27108173
Molecular Weight
353.180
Molecular Weight
353.4 g/mol
Molecular Formula
C18H27NO6
Molecular Formula
C18H27NO6
Molecular Formula
C18H27NO6
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.871
Quantitative Estimate Of Drug Likeness（Qed）
0.476