Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 34131
- Core Entity Id
- 41134
- Source Entity Count
- 1
- Preferred Name
- Suberectin
- Name En
- Pubchem Id
- 5321538
- Smiles Canonical
- COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
- Molecular Formula
- C16H14O6
- Molecular Weight
- 302.2820
- Inchikey
- LHUSIUJRMSQNJO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C16H14O6/c1-21-16-5-9-11(18)6-14(22-15(9)7-13(16)20)8-2-3-10(17)12(19)4-8/h2-5,7,14,17,19-20H,6H2,1H3
- Isomeric Smiles
- COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 2.5185
- Num H Donors
- 3
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.7380
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Suberectin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Suberectin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Suberectin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Suberectin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
suberectin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7,3',4'-trihydroxy-6-methoxy flavanone
Role
alias
Source
itcmdb_public
Preferred
No
Name
7,3',4'-trihydroxy-6-methoxy flavanone
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7,3',4'-trihydroxy-6-methoxy flavanone
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN045042
Npass
NPC5875
Tcmid
20421
Sym Map
SMIT26948
Pub Chem
5321538
Tcmbank
TCMBANKIN040882
Itcmdb Generated
ITX-INGREDIENT-AC5CA0028172
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C16H14O6/c1-21-16-5-9-11(18)6-14(22-15(9)7-13(16)20)8-2-3-10(17)12(19)4-8/h2-5,7,14,17,19-20H,6H2,1H3
Mol Wt
302.282
Smiles
COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
Mol Log P
2.518500000000003
Version
v2
In Ch Ikey
LHUSIUJRMSQNJO-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/20437.mol2
Reference
2241
Num Hdonors
3
Drug Likeness
0.738
Num Hacceptors
6
Isomeric Smiles
COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
Canonical Smiles
COC1=C(C=C2C(=C1)C(=O)CC(O2)C3=CC(=C(C=C3)O)O)O
Herb Alias Names
7,3',4'-trihydroxy-6-methoxy flavanone
Molecular Formula
C16H14O6
Molecular Formula
C16H14O6
Num Rotatable Bonds
2