Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30847
- Core Entity Id
- 37469
- Source Entity Count
- 1
- Preferred Name
- Pseudoaspidin
- Name En
- Pubchem Id
- 5320755
- Smiles Canonical
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
- Molecular Formula
- C25H32O8
- Molecular Weight
- 460.5230
- Inchikey
- ASBDWVACJRRBIZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3
- Isomeric Smiles
- CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
- Cas Id
- Ob Score
- Mol Logp
- 4.6994
- Num H Donors
- 4
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.3750
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pseudoaspidin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Pseudoaspidin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pseudoaspidin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pseudoaspidin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pseudoaspidin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
Role
alias
Source
TCMBank
Preferred
No
Name
478-28-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
478-28-4
Role
alias
Source
TCMBank
Preferred
No
Name
478-28-4
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NSZTN
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS037515291
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS037515291
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0018692
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0018692
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57191
Role
alias
Source
HERB_v2
Preferred
No
Name
DA-57191
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7084
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-7084
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N2141
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N2141
Role
alias
Source
HERB_v2
Preferred
No
Name
MolPort-039-339-086
Role
alias
Source
TCMBank
Preferred
No
Name
Pseudoaspidin
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC14681710
Role
alias
Source
TCMBank
Preferred
No
Name
仙鹤草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XIAN HE CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Japanese Argimonia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one478-28-4AC1NSZTNAKOS037515291CS-0018692DA-57191FS-7084HY-N2141MolPort-039-339-086ZINC14681710仙鹤草XIAN HE CAOJapanese Argimonia
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN041012
Npass
NPC46380
Tcmid
18005
Sym Map
SMIT17353
Tcm Id
23514
Pub Chem
5320755
Tcmbank
TCMBANKIN007858TCMBANKIN051681
Etcm Ingredient
Pseudoaspidin
Itcmdb Generated
ITX-INGREDIENT-A25E25526F28ITX-INGREDIENT-4C9106608DB8
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C25H32O8/c1-7-9-16(26)18-22(30)14(20(28)12(3)24(18)32-5)11-15-21(29)13(4)25(33-6)19(23(15)31)17(27)10-8-2/h28-31H,7-11H2,1-6H3
Mol Wt
460.5230000000003
Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
Mol Log P
4.699440000000005
Version
v1,v2
In Ch Ikey
ASBDWVACJRRBIZ-UHFFFAOYSA-N
Suppress
0
Tcm Name
仙鹤草
Tcm Name2
XIAN HE CAO
Mol2 Path
/TCM_database/2003_3d_all/7089.mol2
Reference
2, 1521
Num Hdonors
4
Tcm Name En
Japanese Argimonia
Drug Likeness
0.375
Num Hacceptors
8
Isomeric Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
Canonical Smiles
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O)C)OC
Herb Alias Names
478-28-41-[3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one1-{3-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl}butan-1-oneHY-N2141AKOS037515291FS-7084DA-57191CS-0018692
Molecular Weight
460.210
Molecular Weight
460.5 g/mol
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Molecular Formula
C25H32O8
Num Rotatable Bonds
10
Fda Maximum Daily Dose (Fdamdd)
0.083
Quantitative Estimate Of Drug Likeness（Qed）
0.375