Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 8Ingredient: 1Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30945
- Core Entity Id
- 37579
- Source Entity Count
- 1
- Preferred Name
- Psoralenol
- Name En
- Pubchem Id
- 5320772
- Smiles Canonical
- CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
- Molecular Formula
- C20H18O5
- Molecular Weight
- 338.3590
- Inchikey
- IPXXMSXJVCGTCG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
- Isomeric Smiles
- CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
- Cas Id
- Ob Score
- Mol Logp
- 3.2400
- Num H Donors
- 2
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.7120
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoralenol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psoralenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psoralenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psoralenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psoralenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
psoralenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
Role
alias
Source
SymMap_v2
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
70522-30-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
70522-30-4
Role
alias
Source
HERB_v2
Preferred
No
Name
70522-30-4
Role
alias
Source
SymMap_v2
Preferred
No
Name
70522-30-4
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSZU1
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NSZU1
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:185891
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:185891
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050036
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12050036
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050036
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMPK12050036
Role
alias
Source
HERB_v2
Preferred
No
Name
Psoralenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Psoralenol
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-one70522-30-4AC1NSZU1CHEBI:185891LMPK12050036
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041128
Npass
NPC198816
Tcmid
18073
Sym Map
SMIT17359
Tcm Id
1487
Pub Chem
5320772
Tcmbank
TCMBANKIN043913
Etcm Ingredient
Psoralenol
Itcmdb Generated
ITX-INGREDIENT-76F5B7EE0B5E
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients,Metabolic ingredients
In Ch I
InChI=1S/C20H18O5/c1-20(2)18(22)8-12-7-11(3-6-16(12)25-20)15-10-24-17-9-13(21)4-5-14(17)19(15)23/h3-7,9-10,18,21-22H,8H2,1-2H3
Mol Wt
338.359
Smiles
CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
Mol Log P
3.240000000000003
Version
v1,v2
In Ch Ikey
IPXXMSXJVCGTCG-UHFFFAOYSA-N
Suppress
0
Mol2 Path
/TCM_database/2007_3d_all/18087.mol2
Reference
2, 545
Num Hdonors
2
Drug Likeness
0.712
Num Hacceptors
5
Isomeric Smiles
CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
Canonical Smiles
CC1(C(CC2=C(O1)C=CC(=C2)C3=COC4=C(C3=O)C=CC(=C4)O)O)C
Herb Alias Names
7-hydroxy-3-(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)chromen-4-oneCHEBI:185891LMPK1205003670522-30-4
Molecular Weight
338.120
Molecular Weight
338.4 g/mol
Molecule Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Molecular Formula
C20H18O5
Num Rotatable Bonds
1
Fda Maximum Daily Dose (Fdamdd)
0.877
Quantitative Estimate Of Drug Likeness（Qed）
0.712