Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Ingredient: 1Target: 12Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 23056
- Core Entity Id
- 28815
- Source Entity Count
- 1
- Preferred Name
- Isothymonin
- Name En
- Pubchem Id
- 11726019
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
- Molecular Formula
- C18H16O8
- Molecular Weight
- 360.3180
- Inchikey
- CSDGLNFYKPCMSZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.6026
- Num H Donors
- 3
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6080
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isothymonin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isothymonin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isothymonin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
99615-01-7
Role
alias
Source
HERB_v2
Preferred
No
Name
99615-01-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000878
Role
alias
Source
itcmdb_public
Preferred
No
Name
ACon1_000878
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM52759
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM52759
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463563
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL463563
Role
alias
Source
HERB_v2
Preferred
No
Name
MEGxp0_000799
Role
alias
Source
itcmdb_public
Preferred
No
Name
MEGxp0_000799
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000876977
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000876977
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000440648
Role
alias
Source
HERB_v2
Preferred
No
Name
SMR000440648
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
5,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-one99615-01-7ACon1_000878BDBM52759CHEMBL463563MEGxp0_000799MLS000876977SMR000440648
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031310
Npass
NPC280339
Tcm Id
1132511326
Pub Chem
11726019
Tcmbank
TCMBANKIN014494
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3
Mol Wt
360.318
Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
Mol Log P
2.602600000000001
In Ch Ikey
CSDGLNFYKPCMSZ-UHFFFAOYSA-N
Num Hdonors
3
Drug Likeness
0.608
Num Hacceptors
8
Isomeric Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)O)OC)OC)O)O
Herb Alias Names
99615-01-7MLS0008769775,8,4'-Trihydroxy-6,7,3'-trimethoxyflavone5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxychromen-4-oneSMR000440648CHEMBL463563MEGxp0_000799ACon1_000878BDBM52759
Molecular Weight
360.3 g/mol
Molecular Formula
C18H16O8
Molecular Formula
C18H16O8
Num Rotatable Bonds
4