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Herb: 7Ingredient: 1Target: 13Links: 22
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 28869
- Core Entity Id
- 35275
- Source Entity Count
- 1
- Preferred Name
- Pabulenol
- Name En
- Pubchem Id
- 3009225
- Smiles Canonical
- CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
- Molecular Formula
- C16H14O5
- Molecular Weight
- 286.2830
- Inchikey
- BVMOMQJYQYBMKL-GFCCVEGCSA-N
- Inchi
- InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1
- Isomeric Smiles
- CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
- Cas Id
- 33889-70-2
- Ob Score
- 42.8509
- Mol Logp
- 2.8550
- Num H Donors
- 1
- Num H Acceptors
- 5
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5890
- Polar Surface Area
- 68.9000
- Molecular Volume
- 226.0300
- Alogp
- 2.7390
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
{5-[2'(R)-Hydroxy-3'-Methyl-3'-Butenyl-Oxy]Furocoumarin}
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Pabulenol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Pabulenol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pabulenol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Pabulenol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
pabulenol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
{5-[2'(R)-Hydroxy-3'-Methyl-3'-Butenyl-Oxy]Furocoumarin}
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
{5-[2'(r)-hydroxy-3'-methyl-3'-butenyl-oxy]furocoumarin}
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
{5-[2'(r)-hydroxy-3'-methyl-3'-butenyl-oxy]furocoumarin}
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
白芷
Role
TCM_name
Source
TCMBank
Preferred
No
Name
BAI ZHI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Angelica dahurica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Dahurian AngeIica
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1P9F66D29E
Role
alias
Source
itcmdb_public
Preferred
No
Name
1P9F66D29E
Role
alias
Source
HERB_v2
Preferred
No
Name
33783-80-1
Role
alias
Source
TCMBank
Preferred
No
Name
33889-70-2
Role
alias
Source
HERB_v2
Preferred
No
Name
33889-70-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE
Role
alias
Source
HERB_v2
Preferred
No
Name
4-((2S)-2-hydroxy-3-methylbut-3-enoxy)furo(3,2-g)chromen-7-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-7-furo[3,2-g]chromenone
Role
alias
Source
TCMBank
Preferred
No
Name
4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
HERB_v2
Preferred
No
Name
4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
4-[[(R)-2-Hydroxy-3-methyl-3-butenyl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one
Role
alias
Source
TCMBank
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, (-)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, (-)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2S)-hydroxy-3-methyl-3-butenyl)oxy)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2S)-hydroxy-3-methyl-3-butenyl)oxy)-
Role
alias
Source
HERB_v2
Preferred
No
Name
7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (R)-
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS210292
Role
alias
Source
TCMBank
Preferred
No
Name
BVMOMQJYQYBMKL-LBPRGKRZSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL1870203
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID60187447
Role
alias
Source
TCMBank
Preferred
No
Name
HMS2198I04
Role
alias
Source
TCMBank
Preferred
No
Name
MLS002472950
Role
alias
Source
TCMBank
Preferred
No
Name
Pabulenol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pabulenol
Role
alias
Source
HERB_v2
Preferred
No
Name
Pangelin
Role
alias
Source
TCMBank
Preferred
No
Name
R-(+)-Pangelin
Role
alias
Source
TCMBank
Preferred
No
Name
SMR001397058
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-1P9F66D29E
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-1P9F66D29E
Role
alias
Source
itcmdb_public
Preferred
No
Name
pabulenol
Role
alias
Source
TCMBank
Preferred
No
Name
{5-[2'(R)-Hydroxy-3'-methyl-3'-butenyl-oxy]furocoumarin}
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
Name
Pangeline
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
臭草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHOU CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Rue
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
{5-[2'(R)-Hydroxy-3'-Methyl-3'-Butenyl-Oxy]Furocoumarin}白芷BAI ZHIAngelica dahuricaDahurian AngeIica1P9F66D29E33783-80-133889-70-24-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE4-((2S)-2-hydroxy-3-methylbut-3-enoxy)furo(3,2-g)chromen-7-one4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]-7-furo[3,2-g]chromenone4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one4-[[(R)-2-Hydroxy-3-methyl-3-butenyl]oxy]-7H-furo[3,2-g][1]benzopyran-7-one7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, (-)-7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2S)-hydroxy-3-methyl-3-butenyl)oxy)-7H-Furo(3,2-g)(1)benzopyran-7-one, 4-((2-hydroxy-3-methyl-3-butenyl)oxy)-, (R)-AIDS210292BVMOMQJYQYBMKL-LBPRGKRZSA-NCHEMBL1870203DTXSID60187447HMS2198I04MLS002472950PangelinR-(+)-PangelinSMR001397058UNII-1P9F66D29E1.解表药(28-28)exterior-releasing medicinal1.发散风寒药(16-16)wind-cold-dispersingPangeline臭草CHOU CAOCommon Rue
Cross References
Trusted external identifiers retained for this final record.
Cas
33889-70-2
Herb
HBIN010986HBIN038543
Npass
NPC130658NPC169
Tcmid
1647725375
Tcmsp
MOL005792
Sym Map
SMIT07501SMIT17069
Tcm Id
205272052821134
Pub Chem
3009225
Tcmbank
TCMBANKIN017763TCMBANKIN056856TCMBANKIN058680TCMBANKIN001376
Etcm Ingredient
PabulenolPangeline
Itcmdb Generated
ITX-INGREDIENT-07740F315532ITX-INGREDIENT-714F8FCE9926ITX-INGREDIENT-90F7CC09BC60ITX-INGREDIENT-E1ADAB976787ITX-INGREDIENT-21AC1994B270ITX-INGREDIENT-6C539F1823B4
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.975414.1066
Jx
1.937391.95561
Jy
2.047932.06701
Bic
0.810170.82891
Cic
0.285710.41689
Phi
3.465833.63018
Sic
0.905080.93495
Log D
2.7392.868
Sc 0
21
Sc 1
23
Sc 2
33
Type
Other ingredients
Alog P
2.7392.868
Chi 0
14.9828
Chi 1
10.0585
Chi 2
9.3952
In Ch I
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m1/s1
Mol Wt
286.283
Pmi X
226.422230.561
Cas Id
33889-70-2
Energy
50.0251.47
Sc 3 C
8
Sc 3 P
44
Smiles
CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)Oc12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[C@]([H])(O[H])C(=C([H])[H])C([H])([H])[H]c12c(oc([H])c1[H])c([H])c3c(C([H])=C([H])C(=O)O3)c2OC([H])([H])[C@]([H])(O[H])C([H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
112
37 Flag
37
Chi 3 C
1.59929
Chi 3 P
7.82008
Chi V 0
11.458511.8288
Chi V 1
6.463716.80952
Chi V 2
4.87755.32671
C Count
16
Kappa 1
15.879
Kappa 2
6.62993
Kappa 3
3.3471
Mol Log P
2.855000000000002
N Count
0
O Count
5
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
76.33576.634
Chi 3 Ch
0
Dipole X
5.23965.33848
Dipole Y
3.980724.4587
Dipole Z
0.786921.10948
Iac Mean
1.436211.44606
In Ch Ikey
BVMOMQJYQYBMKL-GFCCVEGCSA-N
Is Chiral
0
Ob Score
42.85090542.8509051442.851
Suppress
0
Tcm Name
白芷
Admet Bbb
-0.352-0.392
Chi V 3 C
0.656740.80007
Chi V 3 P
3.263093.47668
Es Sum D O
11.33411.346
Es Sum T N
0
E Adj Equ
287.194
E Adj Mag
398.93
Hba Count
4
Hbd Count
1
Iac Total
50.612353.1401
Jurs Rasa
0.673580.67608
Jurs Rncg
0.21010.2177
Jurs Rncs
8.644458.91066
Jurs Rpcg
0.325010.33314
Jurs Rpcs
3.061483.21853
Jurs Rpsa
0.323910.32641
Jurs Sasa
465.425469.772
Jurs Tasa
313.501317.607
Jurs Tpsa
151.924152.165
Num Atoms
21
Num Bonds
23
Num Rings
3
Shadow Xy
80.898281.3403
Shadow Xz
38.492939.8557
Shadow Yz
34.223135.5211
Shadow Nu
2.672852.98728
Tcm Name2
BAI ZHI
V Adj Equ
212.785
V Adj Mag
254.084
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/白芷/Angelica dahurica/structure/pabulenol.mol2/TCM_database/2003_3d_all/6558.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
6.751036.92479
Es Sum Aa N
0
Es Sum Aa O
5.3385.356
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
9.8059.904
Es Sum Ss O
10.87910.957
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
13.758514.007
Kappa 2 Am
5.290025.44255
Kappa 3 Am
2.539772.62963
Num Hdonors
1
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
4.9445.002
Es Sum Aa Nh
0
Es Sum Aaa C
1.3071.359
Es Sum Aas C
1.5441.637
Es Sum Aas N
0
Es Sum D Ch2
03.685
Es Sum Dds N
0
Es Sum Ds Ch
2.9643.004
Es Sum Dss C
-0.430.172
Es Sum S Ch3
1.7253.84
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-128.737-134.051
Jurs Dpsa 3
62.114762.9907
Jurs Fnsa 1
0.63830.64267
Jurs Fnsa 2
-1.15254-1.17369
Jurs Fnsa 3
-0.11228-0.1145
Jurs Fpsa 1
0.357320.36169
Jurs Fpsa 2
0.311530.32323
Jurs Fpsa 3
0.019950.02084
Jurs Pnsa 1
297.081301.912
Jurs Pnsa 2
-541.43-546.261
Jurs Pnsa 3
-52.7421-53.2888
Jurs Ppsa 1
167.861168.344
Jurs Ppsa 3
9.372619.70185
Jurs Wnsa 1
138.269141.83
Jurs Wnsa 2
-254.244-254.349
Jurs Wnsa 3
-24.7768-24.802
Jurs Wpsa 1
78.351478.8563
Jurs Wpsa 3
4.402994.51548
Num Pi Bonds
0
Tcm Name En
Angelica dahuricaDahurian AngeIica
Level1 Name
1.解表药(28-28)
Level2 Name
1.发散风寒药(16-16)
Admet Psa 2 D
68.53
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
1
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0.0630.162
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.477-0.766
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
5
Num H Donors
1
Admet Alog P98
2.7392.868
Admet Ext Ppb
-0.5589440.220226
Drug Likeness
0.589
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
01
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
12
Es Count S Ch3
12
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
1416
Num Ring Bonds
15
Organic Count
21
Rad Of Gyration
3.237183.28768
Shadow Xyfrac
0.57170.57616
Shadow Xzfrac
0.676580.72727
Shadow Yzfrac
0.672510.72248
Strain Energy
24.2524.28
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
12
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.084288.1
Molecular Sasa
467.696472.968
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
12.547912.5742
Shadow Ylength
11.25111.2534
Shadow Zlength
4.209234.69456
Level1 Name En
exterior-releasing medicinal
Level2 Name En
wind-cold-dispersing
Admet Bbb Level
2
Isomeric Smiles
CC(=C)[C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
Molecular Savol
415.769418.078
Molecule Weight
286.3
Num Atom Classes
2021
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.43265-5.39281
Admet Solubility
-3.814-3.928
Canonical Smiles
CC(=C)C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O
Herb Alias Names
Pabulenol33889-70-21P9F66D29EUNII-1P9F66D29E4-[(2S)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(((2S)-hydroxy-3-methyl-3-butenyl)oxy)-4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-(((2S)-2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-7H-FURO(3,2-G)(1)BENZOPYRAN-7-ONE, 4-((2-HYDROXY-3-METHYL-3-BUTENYL)OXY)-, (-)-4-((2S)-2-hydroxy-3-methylbut-3-enoxy)furo(3,2-g)chromen-7-one
Minimized Energy
25.7427.22
Molecular Weight
288.100
Molecular Volume
226.03227.06
Molecular Weight
286.279286.28 g/mol288.295
Num Macro Chains
0
Molecular Formula
C16H16O5
Molecular Formula
C16H14O5C16H16O5
Molecular Formula
C16H14O5
Num Rotatable Bonds
4
Num Aromatic Bonds
10
Num Aromatic Rings
2
Num Explicit Atoms
21
Num Explicit Bonds
23
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
4
Molecular Polar Sasa
107.792
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-3.755-3.823
Admet Ext Hepatotoxic
-1.57302-1.67363
Admet Unknown Alog P98
0
Molecular Surface Area
281.63285.59
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
5
Molecular Polar Surface Area
68.9
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.2270.23
Admet Ext Ppb Applicability#Md
13.479714.6192
Fda Maximum Daily Dose (Fdamdd)
0.398
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.158816.0245
Admet Ext Ppb Applicability#Mdpvalue
0.0009545e-06
Molecular Fractional Polar Surface Area
0.2410.244
Admet Ext Hepatotoxic Applicability#Md
13.015915.065
Admet Ext Cyp2 D6 Applicability#Mdpvalue
01.8e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
02e-06
Quantitative Estimate Of Drug Likeness（Qed）
0.747