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
- 26579
- Core Entity Id
- 32732
- Source Entity Count
- 1
- Preferred Name
- Monascusone a
- Name En
- Pubchem Id
- 6483307
- Smiles Canonical
- CC(CC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)O)O
- Molecular Formula
- C13H18O5
- Molecular Weight
- 254.2820
- Inchikey
- RLGZZHKMYXHQLV-LCHGKGQCSA-N
- Inchi
- InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1
- Isomeric Smiles
- C[C@@H](CC1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.0527
- Num H Donors
- 3
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.6480
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Monascusone a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Monascusone a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
monascusone a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8H-2-benzopyran-8-one, 1,5,6,7-tetrahydro-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-, (6S,7R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
8H-2-benzopyran-8-one, 1,5,6,7-tetrahydro-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-, (6S,7R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
C13H18O5
Role
alias
Source
itcmdb_public
Preferred
No
Name
C13H18O5
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:204705
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:204705
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-one8H-2-benzopyran-8-one, 1,5,6,7-tetrahydro-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-, (6S,7R)-C13H18O5CHEBI:204705
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN035658
Npass
NPC218311
Tcmid
14907
Pub Chem
6483307
Tcmbank
TCMBANKIN004898
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C13H18O5/c1-7(14)3-9-4-8-5-11(15)13(2,17)12(16)10(8)6-18-9/h4,7,11,14-15,17H,3,5-6H2,1-2H3/t7-,11-,13+/m0/s1
Mol Wt
254.282
Smiles
CC(CC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)O)O
Mol Log P
0.05270000000000008
In Ch Ikey
RLGZZHKMYXHQLV-LCHGKGQCSA-N
Num Hdonors
3
Drug Likeness
0.648
Num Hacceptors
5
Isomeric Smiles
C[C@@H](CC1=CC2=C(CO1)C(=O)[C@]([C@H](C2)O)(C)O)O
Canonical Smiles
CC(CC1=CC2=C(CO1)C(=O)C(C(C2)O)(C)O)O
Herb Alias Names
C13H18O5(6S,7R)-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-5,6-dihydro-1H-isochromen-8-oneCHEBI:2047058H-2-benzopyran-8-one, 1,5,6,7-tetrahydro-6,7-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methyl-, (6S,7R)-
Molecular Formula
C13H18O5
Molecular Formula
C13H18O5
Num Rotatable Bonds
2