Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13875
- Core Entity Id
- 18591
- Source Entity Count
- 1
- Preferred Name
- Cassigarol e
- Name En
- Pubchem Id
- 5315729
- Smiles Canonical
- C1=CC2=C(C=C1C=CC3=CC(=CC(=C3)O)O)OC(C(O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
- Molecular Formula
- C28H22O8
- Molecular Weight
- 486.4760
- Inchikey
- PKWWKWRCCYGTHQ-DPBCGFEQSA-N
- Inchi
- InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-27(17-4-5-23(33)24(34)12-17)28(35-25)18-10-21(31)14-22(32)11-18/h1-14,27-34H/b2-1+/t27-,28-/m1/s1
- Isomeric Smiles
- C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@@H]([C@H](O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.3444
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1680
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Cassigarol E
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Cassigarol E
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Cassigarol e
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Cassigarol e
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
毛刺锦鸡儿
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO CI JIN JI ER
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tibet Peasshrub
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
158732-56-0
Role
alias
Source
HERB_v2
Preferred
No
Name
158732-56-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL593139
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL593139
Role
alias
Source
HERB_v2
Preferred
No
Name
Cassigarol f
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
cassigarol f
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
毛刺锦鸡儿MAO CI JIN JI ERTibet Peasshrub158732-56-04-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diolCHEMBL593139Cassigarol f
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN019883HBIN019884
Npass
NPC262189
Tcmid
32893290
Pub Chem
53157295315730
Tcmbank
TCMBANKIN042206TCMBANKIN049513
Etcm Ingredient
Cassigarol E
Itcmdb Generated
ITX-INGREDIENT-82F6B56C36D5
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H22O8/c29-19-7-16(8-20(30)13-19)2-1-15-3-6-25-26(9-15)36-27(17-4-5-23(33)24(34)12-17)28(35-25)18-10-21(31)14-22(32)11-18/h1-14,27-34H/b2-1+/t27-,28-/m1/s1
Mol Wt
486.4760000000002
Smiles
C1=CC2=C(C=C1C=CC3=CC(=CC(=C3)O)O)OC(C(O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
Mol Log P
5.344400000000007
In Ch Ikey
PKWWKWRCCYGTHQ-DPBCGFEQSA-N
Tcm Name
毛刺锦鸡儿
Tcm Name2
MAO CI JIN JI ER
Mol2 Path
/TCM_database/2007_3d_all/03289.mol2
Reference
2234, 4514
Num Hdonors
6
Tcm Name En
Tibet Peasshrub
Drug Likeness
0.168
Num Hacceptors
8
Isomeric Smiles
C1=CC2=C(C=C1/C=C/C3=CC(=CC(=C3)O)O)O[C@@H]([C@H](O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
Canonical Smiles
C1=CC2=C(C=C1C=CC3=CC(=CC(=C3)O)O)OC(C(O2)C4=CC(=CC(=C4)O)O)C5=CC(=C(C=C5)O)O
Herb Alias Names
4-[(2R,3R)-2-(3,5-dihydroxyphenyl)-6-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]-2,3-dihydro-1,4-benzodioxin-3-yl]benzene-1,2-diol4-((2R,3R)-2-(3,5-dihydroxyphenyl)-6-((E)-2-(3,5-dihydroxyphenyl)ethenyl)-2,3-dihydro-1,4-benzodioxin-3-yl)benzene-1,2-diolCHEMBL593139158732-56-0
Molecular Weight
486.130
Molecular Weight
486.5 g/mol
Molecular Formula
C28H22O8
Molecular Formula
C28H22O8
Molecular Formula
C28H22O8
Num Rotatable Bonds
4
Fda Maximum Daily Dose (Fdamdd)
0.911
Quantitative Estimate Of Drug Likeness（Qed）
0.168