ITCMDBv1
IngredientID 12262

Bergaptin

C21H22O4

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Herb: 5Ingredient: 1Target: 12Links: 17
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
12262
Core Entity Id
16798
Source Entity Count
1
Preferred Name
Bergaptin
Name En
Pubchem Id
5471349
Smiles Canonical
CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
Molecular Formula
C21H22O4
Molecular Weight
338.4030
Inchikey
DBMJZOMNXBSRED-OQLLNIDSSA-N
Inchi
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Isomeric Smiles
CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C
Cas Id
7380-40-7
Ob Score
41.7300
Mol Logp
5.6107
Num H Donors
0
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.4330
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Bergaptin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Bergaptin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Bergaptin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Bergaptin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Geranoxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Geranoxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Geranyloxypsoralen
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Geranyloxypsoralen
Role
alias
Source
itcmdb_public
Preferred
No
Name
7380-40-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
7380-40-7
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamotin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergamotin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamotine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergamotine
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamottin
Role
alias
Source
HERB_v2
Preferred
No
Name
Bergamottin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergomottin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Bergomottin
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JMU611YFRB
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-JMU611YFRB
Role
alias
Source
itcmdb_public
Preferred
No
Name
380B407
Role
alias
Source
TCMBank
Preferred
No
Name
4-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NV7JD
Role
alias
Source
TCMBank
Preferred
No
Name
AK689401
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277132
Role
alias
Source
TCMBank
Preferred
No
Name
Ambotz7380-40-7
Role
alias
Source
TCMBank
Preferred
No
Name
B3943
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50310823
Role
alias
Source
TCMBank
Preferred
No
Name
Bergamottin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
C-20280
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 8085
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:70476
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1078442
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-26818
Role
alias
Source
TCMBank
Preferred
No
Name
DBMJZOMNXBSRED-OQLLNIDSSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
JMU611YFRB
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00017409
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-881-227
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-044-724-380
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00017345-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00161832-01
Role
alias
Source
TCMBank
Preferred
No
Name
NSC710599
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL569529
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL7183139
Role
alias
Source
TCMBank
Preferred
No
Name
TNP00285
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1658570
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one5-Geranoxypsoralen5-Geranyloxypsoralen7380-40-7BergamotinBergamotineBergamottinBergomottinUNII-JMU611YFRB380B4074-([(2E)-3,7-dimethyl-2,6-octadienyl]oxy)-7h-furo[3,2-g]chromen-7-one4-{[(2E)-3,7-Dimethylocta-2,6-dien-1-yl]oxy}-7H-furo[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-7H-Furo[3,2-g][1]benzopyran-7-one, 4-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-AC1NV7JDAK689401AKOS000277132Ambotz7380-40-7B3943BDBM50310823Bergamottin, analytical standardC-20280CCRIS 8085CHEBI:70476CHEMBL1078442CJ-26818DBMJZOMNXBSRED-OQLLNIDSSA-NJMU611YFRBMFCD00017409MolPort-000-881-227MolPort-044-724-380NCGC00017345-01NCGC00161832-01NSC710599SCHEMBL569529SCHEMBL7183139TNP00285ZINC1658570

Cross References

Trusted external identifiers retained for this final record.

Cas
7380-40-7
Herb
HBIN017912HBIN017905HBIN017910
Npass
NPC191104
Tcmid
2308
Tcmsp
MOL001951
Sym Map
SMIT04284SMIT14459
Tcm Id
10280
Pub Chem
5471349
Tcmbank
TCMBANKIN058846
Etcm Ingredient
Bergaptin
Itcmdb Generated
ITX-INGREDIENT-1181EEDB1961

Attributes

Merged source attributes and domain-specific metadata.

Type
Other ingredients
In Ch I
InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-16-7-8-20(22)25-19(16)13-18-17(21)10-12-23-18/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+
Mol Wt
338.4030000000001
Cas Id
7380-40-7
Smiles
CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
Mol Log P
5.610700000000005
Version
v1,v2
In Ch Ikey
DBMJZOMNXBSRED-OQLLNIDSSA-N
Ob Score
41.7341.73015521
Suppress
0
Num Hdonors
0
Drug Likeness
0.433
Num Hacceptors
4
Isomeric Smiles
CC(=CCC/C(=C/COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)/C)C
Molecule Weight
338.43
Canonical Smiles
CC(=CCCC(=CCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3)C)C
Herb Alias Names
Bergamottin7380-40-7Bergamotine5-GeranoxypsoralenBergamotin5-GeranyloxypsoralenBergomottin4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-oneUNII-JMU611YFRB
Molecular Weight
338.150
Molecular Weight
338.4 g/mol
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Molecular Formula
C21H22O4
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.300
Quantitative Estimate Of Drug Likeness（Qed）
0.433