Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28963
- Core Entity Id
- 35379
- Source Entity Count
- 1
- Preferred Name
- Palmarumycin cp1
- Name En
- Pubchem Id
- 196959
- Smiles Canonical
- C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
- Molecular Formula
- C20H12O4
- Molecular Weight
- 316.3120
- Inchikey
- LVOXAJYEGVDSQA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H
- Isomeric Smiles
- C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
- Cas Id
- Ob Score
- Mol Logp
- 3.9221
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.6830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Palmarumycin CP1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Palmarumycin CP1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Palmarumycin cp1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Palmarumycin cp1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
麻风树
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MA FENG SHU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Leprous Tree
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
159933-90-1
Role
alias
Source
HERB_v2
Preferred
No
Name
159933-90-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50218814
Role
alias
Source
itcmdb_public
Preferred
No
Name
BDBM50218814
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:226086
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:226086
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL88230
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL88230
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID80166774
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID80166774
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmarumycin CP(1)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Palmarumycin CP(1)
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmarumycin derivative 1
Role
alias
Source
HERB_v2
Preferred
No
Name
Palmarumycin derivative 1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL17250054
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL17250054
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
麻风树MA FENG SHULeprous Tree159933-90-18'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-oneBDBM50218814CHEBI:226086CHEMBL88230DTXSID80166774Palmarumycin CP(1)Palmarumycin derivative 1SCHEMBL17250054
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038661
Npass
NPC47152
Tcmid
16541
Pub Chem
196959
Tcmbank
TCMBANKIN047435
Etcm Ingredient
Palmarumycin CP1
Itcmdb Generated
ITX-INGREDIENT-1732CE24CC31
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H
Mol Wt
316.312
Mol Log P
3.922100000000002
In Ch Ikey
LVOXAJYEGVDSQA-UHFFFAOYSA-N
Tcm Name
麻风树
Tcm Name2
MA FENG SHU
Mol2 Path
/TCM_database/2007_3d_all/16552.mol2
Reference
3847
Num Hdonors
1
Tcm Name En
Leprous Tree
Drug Likeness
0.683
Num Hacceptors
4
Isomeric Smiles
C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
Canonical Smiles
C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2
Herb Alias Names
Palmarumycin CP(1)159933-90-1CHEMBL882308'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-onePalmarumycin derivative 1SCHEMBL17250054DTXSID80166774CHEBI:226086BDBM50218814
Molecular Weight
316.070
Molecular Weight
316.3 g/mol
Molecular Formula
C20H12O4
Molecular Formula
C20H12O4
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.736
Quantitative Estimate Of Drug Likeness（Qed）
0.683