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
- 22274
- Core Entity Id
- 27942
- Source Entity Count
- 1
- Preferred Name
- Iriskashmirianin
- Name En
- Pubchem Id
- 11724915
- Smiles Canonical
- COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
- Molecular Formula
- C18H14O7
- Molecular Weight
- 342.3030
- Inchikey
- NENMWHDSDRXUKW-UHFFFAOYSA-N
- Inchi
- InChI=1S/C18H14O7/c1-21-12-5-9(3-4-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3
- Isomeric Smiles
- COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
- Cas Id
- Ob Score
- Mol Logp
- 2.9115
- Num H Donors
- 1
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.7830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Iriskashmirianin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Iriskashmirianin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Iriskashmirianin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
iriskashmirianin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
128700-90-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
128700-90-3
Role
alias
Source
HERB_v2
Preferred
No
Name
4'-Hydroxy-5,3'-dimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
itcmdb_public
Preferred
No
Name
4'-Hydroxy-5,3'-dimethoxy-6,7-methylenedioxyisoflavone
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
LMPK12050414
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12050414
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
128700-90-34'-Hydroxy-5,3'-dimethoxy-6,7-methylenedioxyisoflavone7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-oneLMPK12050414
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030312
Npass
NPC154558
Tcmid
11162
Pub Chem
11724915
Tcmbank
TCMBANKIN050491
Etcm Ingredient
Iriskashmirianin
Itcmdb Generated
ITX-INGREDIENT-0F6E6B097490
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C18H14O7/c1-21-12-5-9(3-4-11(12)19)10-7-23-13-6-14-17(25-8-24-14)18(22-2)15(13)16(10)20/h3-7,19H,8H2,1-2H3
Mol Wt
342.3030000000001
Smiles
COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
Mol Log P
2.911500000000001
In Ch Ikey
NENMWHDSDRXUKW-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/11165.mol2
Reference
5347
Num Hdonors
1
Drug Likeness
0.783
Num Hacceptors
7
Isomeric Smiles
COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
Canonical Smiles
COC1=C(C=CC(=C1)C2=COC3=CC4=C(C(=C3C2=O)OC)OCO4)O
Herb Alias Names
4'-Hydroxy-5,3'-dimethoxy-6,7-methylenedioxyisoflavone7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-(1,3)dioxolo(4,5-g)chromen-8-one7-(4-hydroxy-3-methoxyphenyl)-9-methoxy-[1,3]dioxolo[4,5-g]chromen-8-oneLMPK12050414128700-90-3
Molecular Weight
342.070
Molecular Weight
342.3 g/mol
Molecular Formula
C18H14O7
Molecular Formula
C18H14O7
Molecular Formula
C18H14O7
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.184
Quantitative Estimate Of Drug Likeness（Qed）
0.783