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
- 30951
- Core Entity Id
- 37586
- Source Entity Count
- 1
- Preferred Name
- Psoralidin oxide
- Name En
- Pubchem Id
- 44257529
- Smiles Canonical
- CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
- Molecular Formula
- C20H16O6
- Molecular Weight
- 352.3420
- Inchikey
- DDNQJNCZXTTZFX-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H16O6/c1-20(2)16(26-20)6-9-5-12-15(8-13(9)22)25-19(23)17-11-4-3-10(21)7-14(11)24-18(12)17/h3-5,7-8,16,21-22H,6H2,1-2H3
- Isomeric Smiles
- CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.8235
- Num H Donors
- 2
- Num H Acceptors
- 6
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.4200
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoralidin Oxide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psoralidin Oxide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Psoralidin oxide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psoralidin oxide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
psoralidin oxide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
LMPK12090008
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12090008
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
LMPK12090008
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041134
Sym Map
SMIT26329
Tcm Id
1485
Pub Chem
44257529
Tcmbank
TCMBANKIN019452
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients
In Ch I
InChI=1S/C20H16O6/c1-20(2)16(26-20)6-9-5-12-15(8-13(9)22)25-19(23)17-11-4-3-10(21)7-14(11)24-18(12)17/h3-5,7-8,16,21-22H,6H2,1-2H3
Mol Wt
352.3420000000001
Smiles
CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
Mol Log P
3.823500000000002
Version
v2
In Ch Ikey
DDNQJNCZXTTZFX-UHFFFAOYSA-N
Suppress
0
Num Hdonors
2
Drug Likeness
0.42
Num Hacceptors
6
Isomeric Smiles
CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
Canonical Smiles
CC1(C(O1)CC2=CC3=C(C=C2O)OC(=O)C4=C3OC5=C4C=CC(=C5)O)C
Herb Alias Names
LMPK12090008
Molecular Weight
352.3 g/mol
Molecule Formula
C20H16O6
Molecular Formula
C20H16O6
Molecular Formula
C20H16O6
Num Rotatable Bonds
2