Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32833
- Core Entity Id
- 39688
- Source Entity Count
- 1
- Preferred Name
- Scirpusin b
- Name En
- Pubchem Id
- 5458999
- Smiles Canonical
- C1=CC(=C(C=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
- Molecular Formula
- C28H22O8
- Molecular Weight
- 486.4760
- Inchikey
- MTYSFTYBAMMIGE-HNQUOIGGSA-N
- Inchi
- InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+
- Isomeric Smiles
- C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
- Cas Id
- Ob Score
- Mol Logp
- 5.0618
- Num H Donors
- 7
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.1560
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Scirpusin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Scirpusin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Scirpusin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
scirpusin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(E)-4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl)vinyl)benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl)vinyl)benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol, 4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl)ethenyl)-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol, 4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl)ethenyl)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-
Role
alias
Source
HERB_v2
Preferred
No
Name
1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol
Role
alias
Source
itcmdb_public
Preferred
No
Name
69297-49-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
69297-49-0
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL514088
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL514088
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC600679
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC600679
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL15440888
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL15440888
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(E)-4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl)vinyl)benzene-1,2-diol1,2-Benzenediol, 4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl)ethenyl)-1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-4-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diol69297-49-0CHEMBL514088NSC600679SCHEMBL15440888
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043422
Npass
NPC15659
Tcmid
19517
Pub Chem
5458999
Tcmbank
TCMBANKIN050500
Etcm Ingredient
Scirpusin B
Itcmdb Generated
ITX-INGREDIENT-E0E5C77DD4DF
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C28H22O8/c29-18-9-17(10-19(30)12-18)27-26-15(3-1-14-2-5-21(32)23(34)7-14)8-20(31)13-25(26)36-28(27)16-4-6-22(33)24(35)11-16/h1-13,27-35H/b3-1+
Mol Wt
486.4760000000002
Smiles
C1=CC(=C(C=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
Mol Log P
5.061800000000009
In Ch Ikey
MTYSFTYBAMMIGE-HNQUOIGGSA-N
Mol2 Path
/TCM_database/2007_3d_all/19532.mol2
Reference
4514
Num Hdonors
7
Drug Likeness
0.156
Num Hacceptors
8
Isomeric Smiles
C1=CC(=C(C=C1/C=C/C2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
Canonical Smiles
C1=CC(=C(C=C1C=CC2=C3C(C(OC3=CC(=C2)O)C4=CC(=C(C=C4)O)O)C5=CC(=CC(=C5)O)O)O)O
Herb Alias Names
69297-49-04-[(E)-2-[2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl]ethenyl]benzene-1,2-diolNSC6006791,2-Benzenediol, 4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl)ethenyl)-(E)-4-(2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydrobenzofuran-4-yl)vinyl)benzene-1,2-diol1,2-Benzenediol,4-[(1Z)-2-[(2S,3S)-2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-2,3-dihydro-6-hydroxy-4-benzofuranyl]ethenyl]-4-((E)-2-(2-(3,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-6-hydroxy-2,3-dihydro-1-benzofuran-4-yl)ethenyl)benzene-1,2-diolCHEMBL514088SCHEMBL15440888
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)
0.935
Quantitative Estimate Of Drug Likeness（Qed）
0.156