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
- 13257
- Core Entity Id
- 17902
- Source Entity Count
- 1
- Preferred Name
- Butyl rosmarinate
- Name En
- Pubchem Id
- 11953776
- Smiles Canonical
- CCCCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
- Molecular Formula
- C22H24O8
- Molecular Weight
- 416.4260
- Inchikey
- QACLUURODSWXLR-AQDCRGGLSA-N
- Inchi
- InChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1
- Isomeric Smiles
- CCCCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.0200
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.2120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl rosmarinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl rosmarinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
butyl rosmarinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
CHEMBL2335275
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL2335275
Role
alias
Source
HERB_v2
Preferred
No
Name
butylrosmarinate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
CHEMBL2335275butylrosmarinate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019148
Npass
NPC199052
Tcmid
280537520
Pub Chem
11953776
Tcmbank
TCMBANKIN043424
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C22H24O8/c1-2-3-10-29-22(28)20(13-15-5-8-17(24)19(26)12-15)30-21(27)9-6-14-4-7-16(23)18(25)11-14/h4-9,11-12,20,23-26H,2-3,10,13H2,1H3/b9-6+/t20-/m1/s1
Mol Wt
416.4260000000001
Smiles
CCCCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Mol Log P
3.020000000000003
In Ch Ikey
QACLUURODSWXLR-AQDCRGGLSA-N
Mol2 Path
/TCM_database/2007_3d_all/02805.mol2
Reference
4533
Num Hdonors
4
Drug Likeness
0.212
Num Hacceptors
8
Isomeric Smiles
CCCCOC(=O)[C@@H](CC1=CC(=C(C=C1)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O
Canonical Smiles
CCCCOC(=O)C(CC1=CC(=C(C=C1)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O
Herb Alias Names
CHEMBL2335275
Molecular Weight
416.4 g/mol
Molecular Formula
C22H24O8
Molecular Formula
C22H24O8
Num Rotatable Bonds
9