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
- 26446
- Core Entity Id
- 32584
- Source Entity Count
- 1
- Preferred Name
- Micromelin
- Name En
- Pubchem Id
- 73230
- Smiles Canonical
- CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
- Molecular Formula
- C15H12O6
- Molecular Weight
- 288.2550
- Inchikey
- VIORQNDMAWQQCV-YDHLFZDLSA-N
- Inchi
- InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1
- Isomeric Smiles
- C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
- Cas Id
- Ob Score
- Mol Logp
- 1.5570
- Num H Donors
- 0
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4740
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Micromelin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Micromelin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Micromelin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
micromelin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
15085-71-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
15085-71-9
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-Dioxobicyclo(3.1.0)hexan-2-one, 4-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1-methyl-, (1alpha,4alpha,5alpha)-
Role
alias
Source
HERB_v2
Preferred
No
Name
3,6-Dioxobicyclo(3.1.0)hexan-2-one, 4-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1-methyl-, (1alpha,4alpha,5alpha)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-((1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)-2H-chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-Methoxy-6-((1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)-2H-chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-((1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-[(1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-methoxy-6-[(1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 281267
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 281267
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 77149
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 77149
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
15085-71-93,6-Dioxobicyclo(3.1.0)hexan-2-one, 4-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1-methyl-, (1alpha,4alpha,5alpha)-7-Methoxy-6-((1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)-2H-chromen-2-one7-methoxy-6-((1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)chromen-2-one7-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one7-methoxy-6-[(1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-oneNSC 281267NSC 77149
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035510
Npass
NPC19500
Tcmid
14831
Pub Chem
73230
Tcmbank
TCMBANKIN015938
Etcm Ingredient
Micromelin
Itcmdb Generated
ITX-INGREDIENT-D5B01782BDF4
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C15H12O6/c1-15-13(21-15)12(20-14(15)17)8-5-7-3-4-11(16)19-9(7)6-10(8)18-2/h3-6,12-13H,1-2H3/t12-,13-,15-/m0/s1
Mol Wt
288.2550000000001
Smiles
CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Mol Log P
1.556999999999999
In Ch Ikey
VIORQNDMAWQQCV-YDHLFZDLSA-N
Num Hdonors
0
Drug Likeness
0.474
Num Hacceptors
6
Isomeric Smiles
C[C@@]12[C@@H](O1)[C@@H](OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Canonical Smiles
CC12C(O1)C(OC2=O)C3=C(C=C4C(=C3)C=CC(=O)O4)OC
Herb Alias Names
15085-71-9NSC 77149NSC 2812677-methoxy-6-[(1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]chromen-2-one3,6-Dioxobicyclo(3.1.0)hexan-2-one, 4-(7-methoxy-2-oxo-2H-1-benzopyran-6-yl)-1-methyl-, (1alpha,4alpha,5alpha)-7-methoxy-6-[(1S,4S,5S)-1-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-4-yl]chromen-2-one7-methoxy-6-((1S,2S,5S)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)chromen-2-one7-Methoxy-6-((1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo(3.1.0)hexan-2-yl)-2H-chromen-2-one7-Methoxy-6-[(1R,2R,5R)-5-methyl-4-oxo-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-2H-chromen-2-one
Molecular Weight
288.060
Molecular Weight
288.25 g/mol
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Molecular Formula
C15H12O6
Num Rotatable Bonds
2
Fda Maximum Daily Dose (Fdamdd)
0.505
Quantitative Estimate Of Drug Likeness（Qed）
0.474