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
- 26507
- Core Entity Id
- 32652
- Source Entity Count
- 1
- Preferred Name
- Miraxanthin i
- Name En
- Pubchem Id
- 135909833
- Smiles Canonical
- CS(=O)CCC(C(=O)O)N=CC=C1CC(NC(=C1)C(=O)O)C(=O)O
- Molecular Formula
- C14H18N2O7S
- Molecular Weight
- 358.3720
- Inchikey
- KRWNKOCPQBHMPM-ITKCCRHISA-N
- Inchi
- InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t9-,11?,24?/m0/s1
- Isomeric Smiles
- CS(=O)CC[C@@H](C(=O)O)N=CC=C1CC(NC(=C1)C(=O)O)C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.3796
- Num H Donors
- 4
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.4280
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Miraxanthin I
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Miraxanthin i
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Miraxanthin i
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
miraxanthin i
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5296-79-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
5296-79-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001317513
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001317513
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5296-79-7DTXSID001317513
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035575
Tcmid
14871
Pub Chem
135909833165359490
Tcmbank
TCMBANKIN017954
Etcm Ingredient
Miraxanthin I
Itcmdb Generated
ITX-INGREDIENT-37D2FE01EF89
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C14H18N2O7S/c1-24(23)5-3-9(12(17)18)15-4-2-8-6-10(13(19)20)16-11(7-8)14(21)22/h2,4,6,9,11,16H,3,5,7H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t9-,11?,24?/m0/s1
Mol Wt
358.3720000000001
Smiles
CS(=O)CCC(C(=O)O)N=CC=C1CC(NC(=C1)C(=O)O)C(=O)O
Mol Log P
-0.3795999999999987
In Ch Ikey
KRWNKOCPQBHMPM-ITKCCRHISA-N
Num Hdonors
4
Drug Likeness
0.428
Num Hacceptors
6
Isomeric Smiles
CS(=O)CC[C@@H](C(=O)O)N=CC=C1CC(NC(=C1)C(=O)O)C(=O)O
Canonical Smiles
CS(=O)CCC(C(=O)O)N=CC=C1CC(NC(=C1)C(=O)O)C(=O)O
Herb Alias Names
DTXSID0013175135296-79-7
Molecular Weight
358.080
Molecular Weight
358.37 g/mol
Molecular Formula
C14H18N2O7S
Molecular Formula
C14H18N2O7S
Molecular Formula
C14H18N2O7S
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.359
Quantitative Estimate Of Drug Likeness（Qed）
0.263