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
- 22171
- Core Entity Id
- 27826
- Source Entity Count
- 1
- Preferred Name
- Inoscavin a
- Name En
- Pubchem Id
- 10434469
- Smiles Canonical
- CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)C=CC4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
- Molecular Formula
- C25H18O9
- Molecular Weight
- 462.4100
- Inchikey
- ZGKUEJPXTILOCD-GORDUTHDSA-N
- Inchi
- InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
- Isomeric Smiles
- CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
- Cas Id
- Ob Score
- Mol Logp
- 3.4647
- Num H Donors
- 4
- Num H Acceptors
- 9
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4300
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Inoscavin A
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Inoscavin a
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Inoscavin a
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
inoscavin a
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(3,4-dihydroxyphenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-5'-methylspiro(2H-furo(3,2-c)pyran-3,2'-furan)-3',4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-5'-methylspiro(2H-furo(3,2-c)pyran-3,2'-furan)-3',4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-uro[3,2-c]pyran-3,2'-uran]-3',4-dione
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-uro[3,2-c]pyran-3,2'-uran]-3',4-dione
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50498537
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM50498537
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:200360
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:200360
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487596
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL487596
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID301045779
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID301045779
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q15720556
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q15720556
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20592330
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL20592330
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(3,4-dihydroxyphenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-5'-methylspiro(2H-furo(3,2-c)pyran-3,2'-furan)-3',4-dione2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-uro[3,2-c]pyran-3,2'-uran]-3',4-dioneBDBM50498537CHEBI:200360CHEMBL487596DTXSID301045779Q15720556SCHEMBL20592330
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030186
Npass
NPC32197
Tcmid
11078
Pub Chem
10434469
Tcmbank
TCMBANKIN047638
Etcm Ingredient
Inoscavin A
Itcmdb Generated
ITX-INGREDIENT-0C78B86121A9
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C25H18O9/c1-12-8-21(30)25(34-12)22-20(33-23(25)14-4-7-17(27)19(29)10-14)11-15(32-24(22)31)5-2-13-3-6-16(26)18(28)9-13/h2-11,23,26-29H,1H3/b5-2+
Mol Wt
462.4100000000001
Smiles
CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)C=CC4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
Mol Log P
3.464700000000003
In Ch Ikey
ZGKUEJPXTILOCD-GORDUTHDSA-N
Mol2 Path
/TCM_database/2007_3d_all/11081.mol2
Reference
4747
Num Hdonors
4
Drug Likeness
0.43
Num Hacceptors
9
Isomeric Smiles
CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)/C=C/C4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
Canonical Smiles
CC1=CC(=O)C2(O1)C(OC3=C2C(=O)OC(=C3)C=CC4=CC(=C(C=C4)O)O)C5=CC(=C(C=C5)O)O
Herb Alias Names
2-(3,4-dihydroxyphenyl)-6-((E)-2-(3,4-dihydroxyphenyl)ethenyl)-5'-methylspiro(2H-furo(3,2-c)pyran-3,2'-furan)-3',4-dione2-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-furo[3,2-c]pyran-3,2'-furan]-3',4-dioneCHEMBL487596SCHEMBL20592330CHEBI:200360DTXSID301045779BDBM50498537Q157205562-(3,4-dihydroxyphenyl)-6-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-5'-methylspiro[2H-uro[3,2-c]pyran-3,2'-uran]-3',4-dione
Molecular Weight
462.100
Molecular Weight
462.4 g/mol
Molecular Formula
C25H18O9
Molecular Formula
C25H18O9
Molecular Formula
C25H18O9
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.904
Quantitative Estimate Of Drug Likeness（Qed）
0.430