Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 5Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 26580
- Core Entity Id
- 32733
- Source Entity Count
- 1
- Preferred Name
- Monascusone b
- Name En
- Pubchem Id
- 139587312
- Smiles Canonical
- CC=CC1=CC2=C(CO1)C(=O)C3(C(C2)C(C(=O)O3)C(=O)C)C
- Molecular Formula
- C17H18O5
- Molecular Weight
- 302.3260
- Inchikey
- GIKQHOXMDCDAPT-NCDRGUHDSA-N
- Inchi
- InChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1
- Isomeric Smiles
- C/C=C/C1=CC2=C(CO1)C(=O)[C@]3([C@H](C2)[C@H](C(=O)O3)C(=O)C)C
- Cas Id
- Ob Score
- Mol Logp
- 1.8829
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monascusone b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Monascusone b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
monascusone b
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035659
Tcmid
14908
Pub Chem
139587312
Tcmbank
TCMBANKIN005356
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C17H18O5/c1-4-5-11-6-10-7-13-14(9(2)18)16(20)22-17(13,3)15(19)12(10)8-21-11/h4-6,13-14H,7-8H2,1-3H3/b5-4+/t13-,14-,17-/m1/s1
Mol Wt
302.326
Smiles
CC=CC1=CC2=C(CO1)C(=O)C3(C(C2)C(C(=O)O3)C(=O)C)C
Mol Log P
1.8829
In Ch Ikey
GIKQHOXMDCDAPT-NCDRGUHDSA-N
Num Hdonors
0
Drug Likeness
0.575
Num Hacceptors
5
Isomeric Smiles
C/C=C/C1=CC2=C(CO1)C(=O)[C@]3([C@H](C2)[C@H](C(=O)O3)C(=O)C)C
Canonical Smiles
CC=CC1=CC2=C(CO1)C(=O)C3(C(C2)C(C(=O)O3)C(=O)C)C
Molecular Weight
302.32 g/mol
Molecular Formula
C17H18O5
Molecular Formula
C17H18O5
Num Rotatable Bonds
2