Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 11Ingredient: 1Target: 11Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22410
- Core Entity Id
- 28094
- Source Entity Count
- 1
- Preferred Name
- Isobergapten
- Name En
- Pubchem Id
- 68082
- Smiles Canonical
- COC1=C2C=CC(=O)OC2=C3C=COC3=C1
- Molecular Formula
- C12H8O4
- Molecular Weight
- 216.1920
- Inchikey
- AJSPSRWWZBBIOR-UHFFFAOYSA-N
- Inchi
- InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
- Isomeric Smiles
- COC1=C2C=CC(=O)OC2=C3C=COC3=C1
- Cas Id
- 482-48-4
- Ob Score
- 34.7460
- Mol Logp
- 2.5478
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5860
- Polar Surface Area
- 48.6700
- Molecular Volume
- 155.0300
- Alogp
- 2.1870
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isobergapten
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isobergapten
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isobergapten
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Isobergapten
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isobergapten
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
27X3V737WH
Role
alias
Source
HERB_v2
Preferred
No
Name
27X3V737WH
Role
alias
Source
itcmdb_public
Preferred
No
Name
27X3V737WH
Role
alias
Source
TCMBank
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
2H-Furo[2,3-h]-1-benzopyran-2-one,5-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
482-48-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
482-48-4
Role
alias
Source
HERB_v2
Preferred
No
Name
482-48-4
Role
alias
Source
TCMBank
Preferred
No
Name
5-Hydroxyangelicin methylether
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
5-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxy-2H-furo[2,3-H]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxy-furo[2,3-h]chromen-2-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-Methoxyangelicin
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-Methoxyangelicin
Role
alias
Source
HERB_v2
Preferred
No
Name
5-methoxy-2-furo[2,3-h]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxy-2h-furo[2,3-h]chromen-2-on
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxy-angelicin
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxyfurano[2,3-h]chromen-8-one
Role
alias
Source
TCMBank
Preferred
No
Name
5-methoxyfuro[2,3-h]chromen-2-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
5-methoxyfuro[2,3-h]chromen-2-one
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1L28ZS
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6BDY
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-31925
Role
alias
Source
TCMBank
Preferred
No
Name
AJSPSRWWZBBIOR-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
AK144796
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS000277832
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K31678817-001-02-0
Role
alias
Source
TCMBank
Preferred
No
Name
BSPBio_002672
Role
alias
Source
TCMBank
Preferred
No
Name
C-11619
Role
alias
Source
TCMBank
Preferred
No
Name
C18082
Role
alias
Source
TCMBank
Preferred
No
Name
CCG-38589
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81487
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL141690
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-30271
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4J0734
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8075415
Role
alias
Source
TCMBank
Preferred
No
Name
DivK1c_006248
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0603415
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2201F13
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3330D17
Role
alias
Source
TCMBank
Preferred
No
Name
ISO-BERGAPTEN
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISO-BERGAPTEN
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobergaptene
Role
alias
Source
HERB_v2
Preferred
No
Name
Isobergaptene
Role
alias
Source
TCMBank
Preferred
No
Name
Isobergaptene
Role
alias
Source
itcmdb_public
Preferred
No
Name
KBio1_001192
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_001110
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_003678
Role
alias
Source
TCMBank
Preferred
No
Name
KBio2_006246
Role
alias
Source
TCMBank
Preferred
No
Name
KBio3_002172
Role
alias
Source
TCMBank
Preferred
No
Name
KBioGR_001929
Role
alias
Source
TCMBank
Preferred
No
Name
KBioSS_001110
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000707
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00016756
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574855
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-000-882-155
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095572-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095572-02
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00095572-03
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00178537-01
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2253427
Role
alias
Source
TCMBank
Preferred
No
Name
SDCCGMLS-0066519.P001
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156214
Role
alias
Source
TCMBank
Preferred
No
Name
SPBio_000306
Role
alias
Source
TCMBank
Preferred
No
Name
SPECTRUM300032
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721827
Role
alias
Source
TCMBank
Preferred
No
Name
SR-01000721827-2
Role
alias
Source
TCMBank
Preferred
No
Name
ST24044839
Role
alias
Source
TCMBank
Preferred
No
Name
ST50331507
Role
alias
Source
TCMBank
Preferred
No
Name
ST5331507
Role
alias
Source
TCMBank
Preferred
No
Name
SpecPlus_000152
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum2_000313
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum3_001226
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum4_001445
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum5_000029
Role
alias
Source
TCMBank
Preferred
No
Name
Spectrum_000630
Role
alias
Source
TCMBank
Preferred
No
Name
TX-017650
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-27X3V737WH
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-27X3V737WH
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-27X3V737WH
Role
alias
Source
itcmdb_public
Preferred
No
Name
X1164
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1846642
Role
alias
Source
TCMBank
Preferred
No
Name
isobergapten
Role
alias
Source
TCMBank
Preferred
No
Name
独活;永宁独活;虎耳草叶茴芹;与装云翔;大茴芹;朗读
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LANG DU ;DU HUO;YONG NING DU HUO;HU ER CAO YE HUI QIN;YU ZHUANG YUN XIANG;DA HUI QIN;LANG DU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chinese SteIIera.;Doubleteeth Pubescent Angelica;Burnet-saxifrage;Pinnate Rue*;Big Anise*;Chinese Stellera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
27X3V737WH2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-2H-Furo[2,3-h]-1-benzopyran-2-one,5-methoxy-482-48-45-Hydroxyangelicin methylether5-Methoxy-2H-furo(2,3-h)-1-benzopyran-2-one5-Methoxy-2H-furo[2,3-H]chromen-2-one5-Methoxy-furo[2,3-h]chromen-2-one5-Methoxyangelicin5-methoxy-2-furo[2,3-h]chromenone5-methoxy-2h-furo[2,3-h]chromen-2-on5-methoxy-angelicin5-methoxyfurano[2,3-h]chromen-8-one5-methoxyfuro[2,3-h]chromen-2-oneAC1L28ZSAC1Q6BDYAJ-31925AJSPSRWWZBBIOR-UHFFFAOYSA-NAK144796AKOS000277832BRD-K31678817-001-02-0BSPBio_002672C-11619C18082CCG-38589CHEBI:81487CHEMBL141690CJ-30271CTK4J0734DTXSID8075415DivK1c_006248FT-0603415HMS2201F13HMS3330D17ISO-BERGAPTENIsobergapteneKBio1_001192KBio2_001110KBio2_003678KBio2_006246KBio3_002172KBioGR_001929KBioSS_001110MEGxp0_000707MFCD00016756MLS000574855MolPort-000-882-155NCGC00095572-01NCGC00095572-02NCGC00095572-03NCGC00178537-01SCHEMBL2253427SDCCGMLS-0066519.P001SMR000156214SPBio_000306SPECTRUM300032SR-01000721827SR-01000721827-2ST24044839ST50331507ST5331507SpecPlus_000152Spectrum2_000313Spectrum3_001226Spectrum4_001445Spectrum5_000029Spectrum_000630TX-017650UNII-27X3V737WHX1164ZINC1846642独活;永宁独活;虎耳草叶茴芹;与装云翔;大茴芹;朗读LANG DU ;DU HUO;YONG NING DU HUO;HU ER CAO YE HUI QIN;YU ZHUANG YUN XIANG;DA HUI QIN;LANG DUChinese SteIIera.;Doubleteeth Pubescent Angelica;Burnet-saxifrage;Pinnate Rue*;Big Anise*;Chinese Stellera
Cross References
Trusted external identifiers retained for this final record.
Cas
482-48-4
Herb
HBIN030479
Npass
NPC304443
Tcmid
11246
Tcmsp
MOL004775
Sym Map
SMIT06631SMIT15985
Pub Chem
68082
Tcmbank
TCMBANKIN028171TCMBANKIN056208
Etcm Ingredient
Isobergapten
Itcmdb Generated
ITX-INGREDIENT-1E0C8FAF699BITX-INGREDIENT-1A75BB852E73
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.75
Jx
2.29174
Jy
2.42635
Bic
0.80751
Cic
0.25
Phi
1.92166
Sic
0.9375
Log D
2.187
Sc 0
16
Sc 1
18
Sc 2
26
Alog P
2.187
Chi 0
11.121
Chi 1
7.79202
Chi 2
7.0048
In Ch I
InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3
Mol Wt
216.192
Pmi X
113.118
Cas Id
482-48-4
Energy
40.85
Sc 3 C
6
Sc 3 P
37
Smiles
COC1=C2C=CC(=O)OC2=C3C=COC3=C1
Zagreb
88
Chi 3 C
1.03025
Chi 3 P
6.22046
Chi V 0
8.51974
Chi V 1
4.77461
Chi V 2
3.40846
Kappa 1
11.1111
Kappa 2
4.34911
Kappa 3
1.86121
Mol Log P
2.547800000000001
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
56.928
Chi 3 Ch
0
Dipole X
1.42585
Dipole Y
0.86041
Dipole Z
-0.00001
Iac Mean
1.45914
In Ch Ikey
AJSPSRWWZBBIOR-UHFFFAOYSA-N
Is Chiral
0
Ob Score
34.74634.7464148134.746415
Suppress
1
Tcm Name
独活;永宁独活;虎耳草叶茴芹;与装云翔;大茴芹;朗读
Admet Bbb
-0.233
Chi V 3 C
0.36133
Chi V 3 P
2.52072
Es Sum D O
11.21
Es Sum T N
0
E Adj Equ
205.899
E Adj Mag
296.423
Hba Count
4
Hbd Count
0
Iac Total
35.0196
Jurs Rasa
0.67972
Jurs Rncg
0.27447
Jurs Rncs
4.58785
Jurs Rpcg
0.38532
Jurs Rpcs
3.90879
Jurs Rpsa
0.32027
Jurs Sasa
364.212
Jurs Tasa
247.564
Jurs Tpsa
116.647
Num Atoms
16
Num Bonds
18
Num Rings
3
Shadow Xy
59.811
Shadow Xz
26.904
Shadow Yz
26.2911
Shadow Nu
2.90901
Tcm Name2
LANG DU ;DU HUO;YONG NING DU HUO;HU ER CAO YE HUI QIN;YU ZHUANG YUN XIANG;DA HUI QIN;LANG DU
V Adj Equ
149.984
V Adj Mag
186.117
Mol2 Path
/TCM_database/2003_3d_all/4344.mol2
Reference
6541
Chi V 3 Ch
0
Dipole Mag
1.66534
Es Sum Aa N
0
Es Sum Aa O
5.266
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
10.402
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.32563
Kappa 2 Am
3.29699
Kappa 3 Am
1.31648
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
5.091
Es Sum Aa Nh
0
Es Sum Aaa C
1.409
Es Sum Aas C
1.882
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.058
Es Sum Dss C
-0.386
Es Sum S Ch3
1.564
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
36.2387
Jurs Dpsa 3
43.1669
Jurs Fnsa 1
0.45025
Jurs Fnsa 2
-0.57171
Jurs Fnsa 3
-0.08995
Jurs Fpsa 1
0.54974
Jurs Fpsa 2
0.41442
Jurs Fpsa 3
0.02857
Jurs Pnsa 1
163.987
Jurs Pnsa 2
-208.222
Jurs Pnsa 3
-32.758
Jurs Ppsa 1
200.225
Jurs Ppsa 3
10.4089
Jurs Wnsa 1
59.7258
Jurs Wnsa 2
-75.8369
Jurs Wnsa 3
-11.9309
Jurs Wpsa 1
72.9244
Jurs Wpsa 3
3.79103
Num Pi Bonds
0
Tcm Name En
Chinese SteIIera.;Doubleteeth Pubescent Angelica;Burnet-saxifrage;Pinnate Rue*;Big Anise*;Chinese Stellera
Admet Psa 2 D
47.715
Es Count Aa N
0
Es Count Aa O
1
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
0
Admet Alog P98
2.187
Admet Ext Ppb
-1.45957
Drug Likeness
0.586
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
Es Count S Ch3
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
15
Organic Count
16
Rad Of Gyration
2.54706
Shadow Xyfrac
0.62775
Shadow Xzfrac
0.8
Shadow Yzfrac
0.80272
Strain Energy
22.59
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
216.042
Molecular Sasa
378.314
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.89092
Shadow Ylength
9.63282
Shadow Zlength
3.40009
Admet Bbb Level
2
Isomeric Smiles
COC1=C2C=CC(=O)OC2=C3C=COC3=C1
Molecular Savol
339.225
Molecule Weight
216.2
Num Atom Classes
16
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.42893
Admet Solubility
-3.684
Canonical Smiles
COC1=C2C=CC(=O)OC2=C3C=COC3=C1
Herb Alias Names
482-48-4Isobergaptene5-Methoxyangelicin5-Methoxy-2H-furo[2,3-H]chromen-2-one5-methoxyfuro[2,3-h]chromen-2-oneUNII-27X3V737WH2H-Furo[2,3-h]-1-benzopyran-2-one, 5-methoxy-ISO-BERGAPTEN27X3V737WH
Minimized Energy
18.26
Molecular Weight
216.040
Molecular Volume
155.03
Molecular Weight
216.19
Molecule Formula
C12H8O4
Num Macro Chains
0
Molecular Formula
C12H8O4
Molecular Formula
C12H8O4
Molecular Formula
C12H8O4
Num Rotatable Bonds
1
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
16
Num Explicit Bonds
18
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
6631.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
72.2907
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.023
Admet Ext Hepatotoxic
-0.106106
Admet Unknown Alog P98
0
Molecular Surface Area
203.83
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
48.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.191
Admet Ext Ppb Applicability#Md
11.2361
Fda Maximum Daily Dose (Fdamdd)
0.306
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.8321
Admet Ext Ppb Applicability#Mdpvalue
0.366718
Molecular Fractional Polar Surface Area
0.238
Admet Ext Hepatotoxic Applicability#Md
10.2211
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.054473
Quantitative Estimate Of Drug Likeness（Qed）
0.586