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
- 26509
- Core Entity Id
- 32654
- Source Entity Count
- 1
- Preferred Name
- Miraxanthin iii
- Name En
- Pubchem Id
- 135438593
- Smiles Canonical
- C1C(NC(=CC1=CC=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O
- Molecular Formula
- C17H18N2O5
- Molecular Weight
- 330.3400
- Inchikey
- LWXJBFFPVPUUSL-KWVIEREISA-N
- Inchi
- InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8?
- Isomeric Smiles
- C\1C(NC(=C/C1=C/C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 1.3469
- Num H Donors
- 4
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5850
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miraxanthin III
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miraxanthin iii
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Miraxanthin iii
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
miraxanthin iii
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5589-85-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
5589-85-5
Role
alias
Source
HERB_v2
Preferred
No
Name
C08556
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08556
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6947
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:6947
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miraxanthin-III
Role
alias
Source
itcmdb_public
Preferred
No
Name
Miraxanthin-III
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27107371
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27107371
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyramine-betaxanthine
Role
alias
Source
HERB_v2
Preferred
No
Name
Tyramine-betaxanthine
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5589-85-5C08556CHEBI:6947Miraxanthin-IIIQ27107371Tyramine-betaxanthine
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035577
Tcmid
14873
Pub Chem
135438593135935708
Tcmbank
TCMBANKIN001801
Etcm Ingredient
Miraxanthin III
Itcmdb Generated
ITX-INGREDIENT-4AC7E8FAA497
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18N2O5/c20-13-3-1-11(2-4-13)5-7-18-8-6-12-9-14(16(21)22)19-15(10-12)17(23)24/h1-4,6,8-9,15,19-20H,5,7,10H2,(H,21,22)(H,23,24)/b12-6-,18-8?
Mol Wt
330.34
Smiles
C1C(NC(=CC1=CC=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O
Mol Log P
1.3469
In Ch Ikey
LWXJBFFPVPUUSL-KWVIEREISA-N
Num Hdonors
4
Drug Likeness
0.585
Num Hacceptors
5
Isomeric Smiles
C\1C(NC(=C/C1=C/C=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O
Canonical Smiles
C1C(NC(=CC1=CC=NCCC2=CC=C(C=C2)O)C(=O)O)C(=O)O
Herb Alias Names
Miraxanthin-III5589-85-5Tyramine-betaxanthineC08556CHEBI:6947Q27107371
Molecular Weight
330.120
Molecular Weight
330.33 g/mol
Molecular Formula
C17H18N2O5
Molecular Formula
C17H18N2O5
Molecular Formula
C17H18N2O5
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.906
Quantitative Estimate Of Drug Likeness（Qed）
0.448