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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22832
- Core Entity Id
- 28563
- Source Entity Count
- 1
- Preferred Name
- Isopetasin
- Name En
- Pubchem Id
- 5318627
- Smiles Canonical
- CC=C(C)C(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C1C)C
- Molecular Formula
- C20H28O3
- Molecular Weight
- 316.4410
- Inchikey
- OFDHBFFGRFCQOW-KSEJUSODSA-N
- Inchi
- InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1
- Isomeric Smiles
- C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.5362
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5550
- Polar Surface Area
- 43.3700
- Molecular Volume
- 287.4300
- Alogp
- 5.0690
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isopetasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Isopetasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isopetasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
isopetasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(+)-ISOPETASIN
Role
alias
Source
itcmdb_public
Preferred
No
Name
(+)-ISOPETASIN
Role
alias
Source
HERB_v2
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
469-26-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
469-26-1
Role
alias
Source
HERB_v2
Preferred
No
Name
D5LUE47SS6
Role
alias
Source
HERB_v2
Preferred
No
Name
D5LUE47SS6
Role
alias
Source
itcmdb_public
Preferred
No
Name
Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPETASYL CIS-2-METHYL-2-BUTENOATE
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOPETASYL CIS-2-METHYL-2-BUTENOATE
Role
alias
Source
HERB_v2
Preferred
No
Name
S-isopetasin
Role
alias
Source
HERB_v2
Preferred
No
Name
S-isopetasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-D5LUE47SS6
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-D5LUE47SS6
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
紫蜂斗菜;蜂斗菜;多次千里光;多齿千里光
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI FENG DOU CAI;KA BU LI FENG DO CAI;FENG DOU CAI;DUO CHI QIAN LI GUANG;
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Purple Butterbur;Japanese Butterbur;Manytoothed Groundsel*;
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(+)-ISOPETASIN2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-469-26-1D5LUE47SS6Eremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-ISOPETASYL CIS-2-METHYL-2-BUTENOATES-isopetasinUNII-D5LUE47SS6[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoate紫蜂斗菜;蜂斗菜;多次千里光;多齿千里光ZI FENG DOU CAI;KA BU LI FENG DO CAI;FENG DOU CAI;DUO CHI QIAN LI GUANG;Purple Butterbur;Japanese Butterbur;Manytoothed Groundsel*;
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN031022
Npass
NPC182497
Tcmid
11588
Tcm Id
183803377
Pub Chem
5318627
Tcmbank
TCMBANKIN005615TCMBANKIN053922
Etcm Ingredient
Isopetasin
Itcmdb Generated
ITX-INGREDIENT-E0A5F696E2F9ITX-INGREDIENT-3908BEE72C1A
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.00182
Jx
2.24116
Jy
2.30131
Bic
0.82376
Cic
0.52173
Phi
5.09715
Sic
0.88466
Log D
5.069
Sc 0
23
Sc 1
24
Sc 2
36
Alog P
5.069
Chi 0
17.3614
Chi 1
10.7014
Chi 2
10.2523
In Ch I
InChI=1S/C20H28O3/c1-7-13(4)19(22)23-18-9-8-15-10-17(21)16(12(2)3)11-20(15,6)14(18)5/h7,10,14,18H,8-9,11H2,1-6H3/b13-7-/t14-,18+,20+/m0/s1
Mol Wt
316.441
Pmi X
94.9944
Energy
10.87
Sc 3 C
12
Sc 3 P
48
Smiles
CC=C(C)C(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C1C)C
Zagreb
120
Chi 3 C
2.34695
Chi 3 P
8.77478
Chi V 0
15.1555
Chi V 1
8.45971
Chi V 2
7.34942
Kappa 1
19.3264
Kappa 2
7.48611
Kappa 3
3.81944
Mol Log P
4.536200000000004
Sc 3 Ch
0
Alog P Mr
94.425
Chi 3 Ch
0
Dipole X
-2.83851
Dipole Y
-1.41917
Dipole Z
-0.34826
Iac Mean
1.24498
In Ch Ikey
OFDHBFFGRFCQOW-KSEJUSODSA-N
Is Chiral
0
Tcm Name
紫蜂斗菜;蜂斗菜;多次千里光;多齿千里光
Admet Bbb
0.724
Chi V 3 C
1.57557
Chi V 3 P
5.75814
Es Sum D O
24.408
Es Sum T N
0
E Adj Equ
313.093
E Adj Mag
444.235
Hba Count
3
Hbd Count
0
Iac Total
63.4943
Jurs Rasa
0.86726
Jurs Rncg
0.21455
Jurs Rncs
1.01149
Jurs Rpcg
0.51657
Jurs Rpcs
3.36872
Jurs Rpsa
0.13273
Jurs Sasa
522.17
Jurs Tasa
452.862
Jurs Tpsa
69.3089
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
89.5374
Shadow Xz
59.6425
Shadow Yz
31.7954
Shadow Nu
2.67647
Tcm Name2
ZI FENG DOU CAI;KA BU LI FENG DO CAI;FENG DOU CAI;DUO CHI QIAN LI GUANG;
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/4489.mol2
Reference
6, 658
Chi V 3 Ch
0
Dipole Mag
3.19255
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
5.757
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
17.8673
Kappa 2 Am
6.56138
Kappa 3 Am
3.25222
Num Hdonors
0
Num Chains
8
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.612
Es Sum Dss C
3.796
Es Sum S Ch3
11.973
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-479.662
Jurs Dpsa 3
39.4847
Jurs Fnsa 1
0.95929
Jurs Fnsa 2
-1.38031
Jurs Fnsa 3
-0.06959
Jurs Fpsa 1
0.0407
Jurs Fpsa 2
0.0227
Jurs Fpsa 3
0.00602
Jurs Pnsa 1
500.916
Jurs Pnsa 2
-720.753
Jurs Pnsa 3
-36.3374
Jurs Ppsa 1
21.2543
Jurs Ppsa 3
3.14726
Jurs Wnsa 1
261.564
Jurs Wnsa 2
-376.356
Jurs Wnsa 3
-18.9743
Jurs Wpsa 1
11.0984
Jurs Wpsa 3
1.64341
Num Pi Bonds
0
Tcm Name En
Purple Butterbur;Japanese Butterbur;Manytoothed Groundsel*;
Admet Psa 2 D
43.531
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.371
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.101
Es Sum Sss Nh
0
Es Sum Ssss C
-0.104
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
5.07
Admet Ext Ppb
1.38956
Drug Likeness
0.555
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
6
Es Count S Ch3
6
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
3
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
11
Organic Count
23
Rad Of Gyration
2.96721
Shadow Xyfrac
0.68774
Shadow Xzfrac
0.61975
Shadow Yzfrac
0.65365
Strain Energy
4.07
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
316.204
Molecular Sasa
533.184
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.0491
Shadow Ylength
8.11198
Shadow Zlength
5.99634
Admet Bbb Level
0
Isomeric Smiles
C/C=C(/C)\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@@]2([C@H]1C)C
Molecular Savol
458.909
Num Atom Classes
22
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
1.13902
Admet Solubility
-6.175
Canonical Smiles
CC=C(C)C(=O)OC1CCC2=CC(=O)C(=C(C)C)CC2(C1C)C
Herb Alias Names
469-26-1S-isopetasinUNII-D5LUE47SS6D5LUE47SS6(+)-ISOPETASIN[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z)-2-methylbut-2-enoateISOPETASYL CIS-2-METHYL-2-BUTENOATEEremophila-7(11),9-dien-8-one, 3alpha-hydroxy-, 2-methylcrotonate, (Z)-2-BUTENOIC ACID, 2-METHYL-, (1R,2R,8AR)-1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHYLIDENE)-6-OXO-2-NAPHTHALENYL ESTER, (2Z)-
Minimized Energy
6.8
Molecular Weight
316.200
Molecular Volume
287.43
Molecular Weight
316.4 g/mol
Num Macro Chains
0
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Molecular Formula
C20H28O3
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
23
Num Explicit Bonds
24
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
3
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.8
Admet Ext Hepatotoxic
-3.81502
Admet Unknown Alog P98
0
Molecular Surface Area
368.54
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
1
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
43.37
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.143
Admet Ext Ppb Applicability#Md
9.83484
Fda Maximum Daily Dose (Fdamdd)
0.408
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.96542
Admet Ext Ppb Applicability#Mdpvalue
0.937792
Molecular Fractional Polar Surface Area
0.117
Admet Ext Hepatotoxic Applicability#Md
8.29899
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.403866
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.789384
Quantitative Estimate Of Drug Likeness（Qed）
0.427