Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 13Links: 14
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33158
- Core Entity Id
- 40048
- Source Entity Count
- 1
- Preferred Name
- Sesibiricin
- Name En
- Pubchem Id
- 12315487
- Smiles Canonical
- CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
- Molecular Formula
- C20H24O4
- Molecular Weight
- 328.4080
- Inchikey
- CHXXLEUCXDMIPM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
- Cas Id
- 26481-11-8
- Ob Score
- 22.4250
- Mol Logp
- 4.6553
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.5720
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sesibiricin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Sesibiricin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sesibiricin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Sesibiricin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Sesibiricin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Sesibiricin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
26481-11-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
26481-11-8
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-(3-methyl-2-butenyl)-5-[(3-methyl-2-butenyl)oxy]-2H-1-benzopyran-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
7-Methoxy-8-(3-methyl-2-butenyl)-5-[(3-methyl-2-butenyl)oxy]-2H-1-benzopyran-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
26481-11-87-Methoxy-8-(3-methyl-2-butenyl)-5-[(3-methyl-2-butenyl)oxy]-2H-1-benzopyran-2-one
Cross References
Trusted external identifiers retained for this final record.
Cas
26481-11-8
Herb
HBIN043811
Tcmsp
MOL013105
Sym Map
SMIT13802
Pub Chem
12315487
Tcmbank
TCMBANKIN019643
Etcm Ingredient
Sesibiricin
Itcmdb Generated
ITX-INGREDIENT-C331125A0569
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C20H24O4/c1-13(2)6-7-15-17(22-5)12-18(23-11-10-14(3)4)16-8-9-19(21)24-20(15)16/h6,8-10,12H,7,11H2,1-5H3
Mol Wt
328.4080000000001
Cas Id
26481-11-8
Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
Mol Log P
4.655300000000005
Version
v1,v2
In Ch Ikey
CHXXLEUCXDMIPM-UHFFFAOYSA-N
Ob Score
22.42522.4253897622.42539
Suppress
0
Num Hdonors
0
Drug Likeness
0.572
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
Molecule Weight
328.44
Canonical Smiles
CC(=CCC1=C(C=C(C2=C1OC(=O)C=C2)OCC=C(C)C)OC)C
Herb Alias Names
26481-11-87-Methoxy-8-(3-methyl-2-butenyl)-5-[(3-methyl-2-butenyl)oxy]-2H-1-benzopyran-2-one
Molecular Weight
328.170
Molecular Weight
328.4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Molecular Formula
C20H24O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.023
Quantitative Estimate Of Drug Likeness（Qed）
0.572