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
- 17393
- Core Entity Id
- 22501
- Source Entity Count
- 1
- Preferred Name
- Dipetaline
- Name En
- Pubchem Id
- 5316928
- Smiles Canonical
- CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- NOGMHSRRWYDWTM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C20H22O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6,8-11H,7H2,1-5H3
- Isomeric Smiles
- CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C
- Cas Id
- Ob Score
- Mol Logp
- 4.4945
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.6160
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dipetaline
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dipetaline
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
dipetaline
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-6-(3-METHYL-2-BUTENYL)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-6-(3-METHYL-2-BUTENYL)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-8-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one
Role
alias
Source
HERB_v2
Preferred
No
Name
59701-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
59701-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5VH0452G7F
Role
alias
Source
itcmdb_public
Preferred
No
Name
5VH0452G7F
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10130908
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXCID10130908
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID90208417
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID90208417
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dipetalin
Role
alias
Source
HERB_v2
Preferred
No
Name
Dipetalin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-5VH0452G7F
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-5VH0452G7F
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-6-(3-METHYL-2-BUTENYL)-5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-8-one5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one59701-36-95VH0452G7FDTXCID10130908DTXSID90208417DipetalinUNII-5VH0452G7F
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024208
Npass
NPC250653
Tcmid
6483
Tcm Id
18089
Pub Chem
5316928
Tcmbank
TCMBANKIN047903
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C20H22O4/c1-12(2)6-7-13-17(22-5)15-10-11-20(3,4)24-19(15)14-8-9-16(21)23-18(13)14/h6,8-11H,7H2,1-5H3
Mol Wt
326.3920000000001
Smiles
CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C
Mol Log P
4.494500000000005
In Ch Ikey
NOGMHSRRWYDWTM-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/06484.mol2
Reference
2176
Num Hdonors
0
Drug Likeness
0.616
Num Hacceptors
4
Isomeric Smiles
CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C
Canonical Smiles
CC(=CCC1=C(C2=C(C3=C1OC(=O)C=C3)OC(C=C2)(C)C)OC)C
Herb Alias Names
DipetalinUNII-5VH0452G7F59701-36-95VH0452G7FDTXSID902084175-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-8-one2H,8H-BENZO(1,2-B:3,4-B')DIPYRAN-8-ONE, 5-METHOXY-2,2-DIMETHYL-6-(3-METHYL-2-BUTENYL)-5-methoxy-2,2-dimethyl-6-(3-methylbut-2-enyl)pyrano(2,3-h)chromen-8-oneDTXCID10130908
Molecular Weight
326.4 g/mol
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
3