Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26853
- Core Entity Id
- 33040
- Source Entity Count
- 1
- Preferred Name
- Murrayacoumarin b
- Name En
- Pubchem Id
- 10383752
- Smiles Canonical
- CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4
- Molecular Formula
- C19H18O7
- Molecular Weight
- 358.3460
- Inchikey
- RYBFLVMGRQCAQI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C19H18O7/c1-10-7-12(24-18(10)22)8-19(2)14(26-19)9-23-13-5-3-11-4-6-15(20)25-17(11)16(13)21/h3-6,12,14,21H,1,7-9H2,2H3
- Isomeric Smiles
- CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4
- Cas Id
- Ob Score
- Mol Logp
- 2.2967
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3790
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Murrayacoumarin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Murrayacoumarin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
murrayacoumarin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
8-Hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
8-Hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
8-Hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035996
Npass
NPC162803
Tcmid
15107
Pub Chem
10383752
Tcmbank
TCMBANKIN050364
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C19H18O7/c1-10-7-12(24-18(10)22)8-19(2)14(26-19)9-23-13-5-3-11-4-6-15(20)25-17(11)16(13)21/h3-6,12,14,21H,1,7-9H2,2H3
Mol Wt
358.3460000000002
Smiles
CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4
Mol Log P
2.2967
In Ch Ikey
RYBFLVMGRQCAQI-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/15115.mol2
Reference
5255
Num Hdonors
1
Drug Likeness
0.379
Num Hacceptors
7
Isomeric Smiles
CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4
Canonical Smiles
CC1(C(O1)COC2=C(C3=C(C=C2)C=CC(=O)O3)O)CC4CC(=C)C(=O)O4
Herb Alias Names
8-Hydroxy-7-[[3-methyl-3-[(4-methylidene-5-oxooxolan-2-yl)methyl]oxiran-2-yl]methoxy]chromen-2-one
Molecular Weight
358.3 g/mol
Molecular Formula
C19H18O7
Molecular Formula
C19H18O7
Num Rotatable Bonds
5