Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30946
- Core Entity Id
- 37580
- Source Entity Count
- 1
- Preferred Name
- Psoralenoside
- Name En
- Pubchem Id
- 11508879
- Smiles Canonical
- C1=COC2=CC(=C(C=C21)C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
- Molecular Formula
- C17H18O9
- Molecular Weight
- 366.3220
- Inchikey
- XRLPSAYLYDMYGX-UETKAVOHSA-N
- Inchi
- InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
- Isomeric Smiles
- C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- -0.2907
- Num H Donors
- 5
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.4500
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Psoralenoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Psoralenoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Psoralenoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Psoralenoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Psoralenoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
psoralenoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
905954-17-8
Role
alias
Source
HERB_v2
Preferred
No
Name
905954-17-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC-34047
Role
alias
Source
HERB_v2
Preferred
No
Name
AC-34047
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040760107
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS040760107
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50456385
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50456385
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4213781
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL4213781
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-66992
Role
alias
Source
itcmdb_public
Preferred
No
Name
DA-66992
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N7503
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N7503
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25854
Role
alias
Source
HERB_v2
Preferred
No
Name
MS-25854
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acid905954-17-8AC-34047AKOS040760107BDBM50456385CHEMBL4213781DA-66992HY-N7503MS-25854
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041129
Npass
NPC294193
Tcmid
37902
Sym Map
SMIT26327
Pub Chem
11508879
Tcmbank
TCMBANKIN029696
Etcm Ingredient
Psoralenoside
Itcmdb Generated
ITX-INGREDIENT-65DDA223A305
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Metabolic ingredients
In Ch I
InChI=1S/C17H18O9/c18-7-12-14(21)15(22)16(23)17(26-12)25-11-6-10-9(3-4-24-10)5-8(11)1-2-13(19)20/h1-6,12,14-18,21-23H,7H2,(H,19,20)/b2-1-/t12-,14-,15+,16-,17-/m1/s1
Mol Wt
366.3220000000001
Smiles
C1=COC2=CC(=C(C=C21)C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Mol Log P
-0.2907000000000007
Version
v2
In Ch Ikey
XRLPSAYLYDMYGX-UETKAVOHSA-N
Suppress
0
Num Hdonors
5
Drug Likeness
0.45
Num Hacceptors
8
Isomeric Smiles
C1=COC2=CC(=C(C=C21)/C=C\C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
Canonical Smiles
C1=COC2=CC(=C(C=C21)C=CC(=O)O)OC3C(C(C(C(O3)CO)O)O)O
Herb Alias Names
905954-17-8CHEMBL4213781(Z)-3-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]prop-2-enoic acidHY-N7503BDBM50456385AKOS040760107AC-34047DA-66992MS-25854
Molecular Weight
366.100
Molecular Weight
366.3 g/mol
Molecule Formula
C17H18O9|C17H18O9NA
Molecular Formula
C17H18O9
Molecular Formula
C17H18O9
Molecular Formula
C17H18O9
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.004
Quantitative Estimate Of Drug Likeness（Qed）
0.450