Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29613
- Core Entity Id
- 36098
- Source Entity Count
- 1
- Preferred Name
- Phelloptorin
- Name En
- Pubchem Id
- 98608
- Smiles Canonical
- CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
- Molecular Formula
- C17H16O5
- Molecular Weight
- 300.3100
- Inchikey
- BMLZFLQMBMYVHG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
- Isomeric Smiles
- CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
- Cas Id
- 2543-94-4
- Ob Score
- 40.1856
- Mol Logp
- 3.8928
- Num H Donors
- 0
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5400
- Polar Surface Area
- 39.4400
- Molecular Volume
- 216.7700
- Alogp
- 3.6360
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Phel-Lopterin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phelloptorin
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Phel-Lopterin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Phellopterin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phellopterin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phelloptorin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Phelloptorin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Phelloptorin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
phellopterin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
phellopterin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phelloptorin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
phelloptorin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
白芷;祁白芷;防风;羌活;大叶牛防风;下延古当归;繖形科;光滑当归;杭白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI;QI BAI ZHI;FANG FENG;QIANG HUO;DA YE NIU FANG FENG;XIA YAN GU DANG GUI;Ferula alliacea (Apiaceae);GUANG HUA DANG GUI;HANG BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica dahurica;Qibaizhi Angelica*;Saposhnikovia divaricata;Incised Notopterygium;Giant Hogweed;Decurrent Archangelica;Glabrate Angelica*;Taiwan Angelica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
2543-94-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2543-94-4
Role
alias
Source
TCMBank
Preferred
No
Name
2543-94-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-METHOXY-9-[(3-METHYLBUT-2-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE
Role
alias
Source
TCMBank
Preferred
No
Name
4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4CN-3199
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-
Role
alias
Source
TCMBank
Preferred
No
Name
7H-Furo[3,2-g][1]benzopyran-7-one,4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L40AH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q6AY6
Role
alias
Source
TCMBank
Preferred
No
Name
AE-641/05533037
Role
alias
Source
TCMBank
Preferred
No
Name
AK163810
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS024465013
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM81058
Role
alias
Source
TCMBank
Preferred
No
Name
BMLZFLQMBMYVHG-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
C17047
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80887
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:80887
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80887
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL452751
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID30180086
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0698105
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2203M11
Role
alias
Source
TCMBank
Preferred
No
Name
HMS3356N05
Role
alias
Source
TCMBank
Preferred
No
Name
M7UP6XJ2AA
Role
alias
Source
itcmdb_public
Preferred
No
Name
M7UP6XJ2AA
Role
alias
Source
HERB_v2
Preferred
No
Name
MCULE-3441916605
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574895
Role
alias
Source
TCMBank
Preferred
No
Name
MLS000574895
Role
alias
Source
HERB_v2
Preferred
No
Name
MLS000574895
Role
alias
Source
itcmdb_public
Preferred
No
Name
MolPort-009-015-193
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247535-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00247535-02!4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 152469
Role
alias
Source
TCMBank
Preferred
No
Name
NSC-152469
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-152469
Role
alias
Source
HERB_v2
Preferred
No
Name
PHELLOPTERIN(P)
Role
alias
Source
TCMBank
Preferred
No
Name
Phellopterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phellopterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phelloptorin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phelloptorin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phelloterin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Phelloterin
Role
alias
Source
HERB_v2
Preferred
No
Name
Phelloterin
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL2468854
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156210
Role
alias
Source
TCMBank
Preferred
No
Name
SMR000156210
Role
alias
Source
itcmdb_public
Preferred
No
Name
SMR000156210
Role
alias
Source
HERB_v2
Preferred
No
Name
ST24048894
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1559986
Role
alias
Source
TCMBank
Preferred
No
Name
cid_98608
Role
alias
Source
TCMBank
Preferred
No
Name
phellopterin
Role
alias
Source
TCMBank
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Phel-LopterinPhellopterin白芷;祁白芷;防风;羌活;大叶牛防风;下延古当归;繖形科;光滑当归;杭白芷BAI ZHI;QI BAI ZHI;FANG FENG;QIANG HUO;DA YE NIU FANG FENG;XIA YAN GU DANG GUI;Ferula alliacea (Apiaceae);GUANG HUA DANG GUI;HANG BAI ZHIAngelica dahurica;Qibaizhi Angelica*;Saposhnikovia divaricata;Incised Notopterygium;Giant Hogweed;Decurrent Archangelica;Glabrate Angelica*;Taiwan Angelica2543-94-44-METHOXY-9-[(3-METHYLBUT-2-EN-1-YL)OXY]FURO[3,2-G]CHROMEN-7-ONE4-Methoxy-9-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g]chromen-7-one #4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g][1]benzopyranone4-methoxy-9-(3-methylbut-2-enoxy)-7-furo[3,2-g]chromenone4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one4CN-31997H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-9-((3-methyl-2-butenyl)oxy)-7H-Furo[3,2-g][1]benzopyran-7-one,4-methoxy-9-[(3-methyl-2-buten-1-yl)oxy]-AC1L40AHAC1Q6AY6AE-641/05533037AK163810AKOS024465013BDBM81058BMLZFLQMBMYVHG-UHFFFAOYSA-NC17047CHEBI:80887CHEMBL452751DTXSID30180086FT-0698105HMS2203M11HMS3356N05M7UP6XJ2AAMCULE-3441916605MLS000574895MolPort-009-015-193NCGC00247535-01NCGC00247535-02!4-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneNSC 152469NSC-152469PHELLOPTERIN(P)PhelloterinSCHEMBL2468854SMR000156210ST24048894ZINC1559986cid_986081.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
2543-94-4
Herb
HBIN039451HBIN039452HBIN039453
Npass
NPC210460
Tcmid
170632336833791
Tcmsp
MOL002644MOL011749
Sym Map
SMIT01720SMIT04849SMIT12609SMIT17163SMIT26076
Tcm Id
1114411145111461114713834138351430514306143071430816924169251692616927169281990
Pub Chem
98608
Tcmbank
TCMBANKIN000696TCMBANKIN020347TCMBANKIN050516TCMBANKIN058905
Etcm Ingredient
phellopterinphelloptorin
Itcmdb Generated
ITX-INGREDIENT-6B60086B12FDITX-INGREDIENT-6B8854F84E30ITX-INGREDIENT-9B69B56305FBITX-INGREDIENT-E04536BD78FCITX-INGREDIENT-F363DFC01937
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.784184.00488
Jx
2.091282.24197
Jy
2.222842.31987
Bic
0.771190.80097
Cic
0.454540.53774
Phi
3.067093.93604
Sic
0.875570.89807
Log D
3.6364.546
Sc 0
2022
Sc 1
2224
Sc 2
3234
Type
Other ingredients
Alog P
3.6364.546
Chi 0
14.275715.6899
Chi 1
10.61349.57538
Chi 2
8.998719.56525
In Ch I
InChI=1S/C17H16O5/c1-10(2)6-8-21-17-15-12(7-9-20-15)14(19-3)11-4-5-13(18)22-16(11)17/h4-7,9H,8H2,1-3H3
Mol Wt
300.31
Pmi X
172.218209.217
Cas Id
2543-94-4
Energy
41.6954.05
Sc 3 C
8
Sc 3 P
4447
Smiles
CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)Cc12c(OC(=O)C([H])=C1[H])c(C([H])([H])[H])c3c(c([H])c([H])o3)c2C([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H]c12c(oc([H])c1[H])c(OC([H])([H])\C([H])=C(/C([H])([H])[H])\C([H])([H])[H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[H]
Zagreb
108116
37 Flag
37
Chi 3 C
1.513411.56978
Chi 3 P
7.370067.83224
Chi V 0
11.818612.6351
Chi V 1
6.635366.88698
Chi V 2
5.115485.24978
C Count
17
Kappa 1
14.917416.8438
Kappa 2
6.011717.26643
Kappa 3
2.845043.44047
Mol Log P
3.892800000000004
N Count
0
O Count
35
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
79.74882.509
Chi 3 Ch
0
Dipole X
-3.80034-5.5958
Dipole Y
1.948412.68377
Dipole Z
-0.001010.00432
Iac Mean
1.329871.42959
In Ch Ikey
BMLZFLQMBMYVHG-UHFFFAOYSA-N
Is Chiral
0
Ob Score
40.1855577140.18555840.18643.38643.3860387743.386039
Suppress
01
Tcm Name
白芷白芷;祁白芷;防风;羌活;大叶牛防风;下延古当归;繖形科;光滑当归;杭白芷
Admet Bbb
0.0730.637
Chi V 3 C
0.685240.79657
Chi V 3 P
3.323673.54444
Es Sum D O
11.47811.586
Es Sum T N
0
E Adj Equ
272.747301.678
E Adj Mag
384413.947
Hba Count
35
Hbd Count
0
Iac Total
47.875554.3247
Jurs Rasa
0.783850.79853
Jurs Rncg
0.190440.25509
Jurs Rncs
2.611834.81054
Jurs Rpcg
0.282190.50441
Jurs Rpcs
2.794494.62948
Jurs Rpsa
0.201460.21614
Jurs Sasa
449.759488.993
Jurs Tasa
359.149383.302
Jurs Tpsa
105.69190.6091
Num Atoms
2022
Num Bonds
2224
Num Rings
3
Shadow Xy
79.297787.2107
Shadow Xz
37.815541.0065
Shadow Yz
27.049629.7934
Shadow Nu
3.929414.23142
Tcm Name2
BAI ZHI;QI BAI ZHI;FANG FENG;QIANG HUO;DA YE NIU FANG FENG;XIA YAN GU DANG GUI;Ferula alliacea (Apiaceae);GUANG HUA DANG GUI;HANG BAI ZHI
V Adj Equ
199.966225.723
V Adj Mag
240.215268.078
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/phellopterin.mol2/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/phelloptorin.mol2
Chi V 3 Ch
0
Dipole Mag
4.652445.92531
Es Sum Aa N
0
Es Sum Aa O
5.5095.561
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
16.5735.381
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
12.881314.7158
Kappa 2 Am
4.76215.88433
Kappa 3 Am
2.136282.64874
Num Hdonors
0
Num Chains
4
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
3.3513.654
Es Sum Aa Nh
0
Es Sum Aaa C
1.2751.88
Es Sum Aas C
23.614
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.965.482
Es Sum Dss C
0.6820.923
Es Sum S Ch3
5.5336.063
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-227.071-94.3395
Jurs Dpsa 3
39.379148.8532
Jurs Fnsa 1
0.596460.75243
Jurs Fnsa 2
-0.93531-1.08959
Jurs Fnsa 3
-0.07319-0.07424
Jurs Fpsa 1
0.247560.40353
Jurs Fpsa 2
0.142550.41547
Jurs Fpsa 3
0.014370.02566
Jurs Pnsa 1
291.666338.415
Jurs Pnsa 2
-420.662-532.797
Jurs Pnsa 3
-32.9144-36.3017
Jurs Ppsa 1
111.344197.327
Jurs Ppsa 3
12.55156.46468
Jurs Wnsa 1
142.623152.205
Jurs Wnsa 2
-189.196-260.534
Jurs Wnsa 3
-14.8035-17.7513
Jurs Wpsa 1
50.077796.4915
Jurs Wpsa 3
2.907546.13757
Num Pi Bonds
0
Tcm Name En
Angelica dahuricaAngelica dahurica;Qibaizhi Angelica*;Saposhnikovia divaricata;Incised Notopterygium;Giant Hogweed;Decurrent Archangelica;Glabrate Angelica*;Taiwan Angelica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
38.78556.645
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
13
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.3590.794
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
35
Num H Donors
0
Admet Alog P98
3.6364.546
Admet Ext Ppb
-2.269620.485039
Drug Likeness
0.54
Es Count Aa Ch
2
Es Count Aa Nh
0
Es Count Aaa C
2
Es Count Aas C
4
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
2
Es Count S Ch3
3
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
5
Num Fragments
1
Num Hydrogens
16
Num Ring Bonds
15
Organic Count
2022
Rad Of Gyration
2.821713.00279
Shadow Xyfrac
0.562240.60564
Shadow Xzfrac
0.825160.83796
Shadow Yzfrac
0.811790.81275
Strain Energy
21.7126.43
Es Count Ss Ch2
1
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
268.11300.1
Molecular Sasa
466.242499.622
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
13.419314.3899
Shadow Ylength
10.77929.75698
Shadow Zlength
3.400723.41508
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
Molecular Savol
412.515442.326
Molecule Weight
300.33
Num Atom Classes
1921
Num Bridge Bonds
0
Num H Acceptors
24
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.21069-4.2165
Admet Solubility
-4.978-5.981
Canonical Smiles
CC(=CCOC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)C
Herb Alias Names
2543-94-44-methoxy-9-(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-oneM7UP6XJ2AAMLS000574895CHEBI:80887NSC-152469SMR000156210PhelloptorinPhelloterin
Minimized Energy
19.9827.62
Molecular Weight
268.110300.100
Molecular Volume
216.77233.92
Molecular Weight
268.307300.3 g/mol300.306300.33
Molecule Formula
C17H16O5
Num Macro Chains
0
Molecular Formula
C17H16O3C17H16O5+
Molecular Formula
C17H16O3C17H16O5
Molecular Formula
C17H16O5
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
2022
Num Explicit Bonds
2224
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
4849.0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
24
Molecular Polar Sasa
66.2678.3214
Num Bridge Head Atoms
0
Num Chain Assemblies
3
Num Meso Stereo Atoms
0
Molecular Solubility
-4.317-5.41
Admet Ext Hepatotoxic
-0.038769-1.89739
Admet Unknown Alog P98
0
Molecular Surface Area
281.02308.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
01
Num H Acceptors Lipinski
35
Molecular Polar Surface Area
39.4457.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.1420.156
Admet Ext Ppb Applicability#Md
12.620313.8491
Fda Maximum Daily Dose (Fdamdd)
0.1830.262
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.797216.9359
Admet Ext Ppb Applicability#Mdpvalue
0.0002040.018877
Molecular Fractional Polar Surface Area
0.140.187
Admet Ext Hepatotoxic Applicability#Md
12.55213.9993
Admet Ext Cyp2 D6 Applicability#Mdpvalue
03e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
01.5e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.3730.512