Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 4Ingredient: 1Reference: 1Target: 3Links: 8
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 33696
- Core Entity Id
- 40650
- Source Entity Count
- 1
- Preferred Name
- Spetasin
- Name En
- Pubchem Id
- 16219858
- Smiles Canonical
- C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\SC)[C@@H]2C
- Molecular Formula
- C19H26O3S
- Molecular Weight
- 334.4810
- Inchikey
- OHANKWLYFDFHOJ-RFTFGCRPSA-N
- Inchi
- InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+/m0/s1
- Isomeric Smiles
- C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC
- Cas Id
- Ob Score
- Mol Logp
- 4.3026
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.4370
- Polar Surface Area
- 68.6700
- Molecular Volume
- 290.1700
- Alogp
- 3.8020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
S-Petasin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Spetasin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Spetasin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Spetasin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
黄花夹竹桃
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HUANG HUA JIA ZHU TAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Yellow Oleander
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
129023415R
Role
alias
Source
HERB_v2
Preferred
No
Name
129023415R
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(methylthio)-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(methylthio)-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-
Role
alias
Source
HERB_v2
Preferred
No
Name
70238-51-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
70238-51-6
Role
alias
Source
HERB_v2
Preferred
No
Name
Petasol ester B
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petasol ester B
Role
alias
Source
HERB_v2
Preferred
No
Name
Petasyl (Z)-3-(methylthio)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Petasyl (Z)-3-(methylthio)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Petasin
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Petasin
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Petasin - Petasites japonicus (sweet coltsfoot)
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Petasin - Petasites japonicus (sweet coltsfoot)
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-129023415R
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-129023415R
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
台湾蜂斗菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
TAI WAN FENG DOU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Taiwan Butterbur*
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
s-petasin
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
S-Petasin黄花夹竹桃HUANG HUA JIA ZHU TAOYellow Oleander129023415R2-Propenoic acid, 3-(methylthio)-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-70238-51-6Petasol ester BPetasyl (Z)-3-(methylthio)acrylateS-Petasin - Petasites japonicus (sweet coltsfoot)UNII-129023415R[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoate台湾蜂斗菜TAI WAN FENG DOU CAITaiwan Butterbur*
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044495
Npass
NPC98272
Tcmid
2013223093
Tcm Id
86123948
Pub Chem
16219858
Tcmbank
TCMBANKIN003748TCMBANKIN042172
Etcm Ingredient
Spetasin
Itcmdb Generated
ITX-INGREDIENT-43E95CAE00EAITX-INGREDIENT-B6FD1EB9AE11
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.14291
Jx
2.13901
Jy
2.20634
Bic
0.8528
Cic
0.38064
Phi
5.58188
Sic
0.91585
Log D
3.802
Sc 0
23
Sc 1
24
Sc 2
35
Alog P
3.802
Chi 0
17.1983
Chi 1
10.7907
Chi 2
10.1369
In Ch I
InChI=1S/C19H26O3S/c1-12(2)15-11-19(4)13(3)17(22-18(21)8-9-23-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8-/t13-,15-,17+,19+/m0/s1
Mol Wt
334.481
Pmi X
92.8671
Energy
9.45
Sc 3 C
11
Sc 3 P
46
Smiles
[C@]1([H])(C(C([H])([H])[H])=C([H])[H])C([H])([H])[C@](C([H])([H])[H])([C@@]([H])(C([H])([H])[H])[C@]([H])(OC(\C(=C(/SC([H])([H])[H])[H])[H])=O)C([H])([H])C2([H])[H])C2=C([H])C1=O
Zagreb
118
Chi 3 C
2.16423
Chi 3 P
8.24049
Chi V 0
15.242
Chi V 1
9.38315
Chi V 2
7.67718
Kappa 1
19.3264
Kappa 2
7.92
Kappa 3
4.15879
Mol Log P
4.302600000000004
Sc 3 Ch
0
Alog P Mr
96.541
Chi 3 Ch
0
Dipole X
-2.41348
Dipole Y
-2.09415
Dipole Z
-0.30894
Iac Mean
1.3764
In Ch Ikey
OHANKWLYFDFHOJ-RFTFGCRPSA-N
Is Chiral
0
Tcm Name
黄花夹竹桃
Admet Bbb
0.332
Chi V 3 C
1.41459
Chi V 3 P
5.89337
Es Sum D O
24.182
Es Sum T N
0
E Adj Equ
307.432
E Adj Mag
429.05
Hba Count
3
Hbd Count
0
Iac Total
67.4438
Jurs Rasa
0.86609
Jurs Rncg
0.20073
Jurs Rncs
1.9787
Jurs Rpcg
0.49373
Jurs Rpcs
3.33902
Jurs Rpsa
0.1339
Jurs Sasa
537.007
Jurs Tasa
465.1
Jurs Tpsa
71.9076
Num Atoms
23
Num Bonds
24
Num Rings
2
Shadow Xy
91.2564
Shadow Xz
65.2853
Shadow Yz
30.4951
Shadow Nu
2.98073
Tcm Name2
HUANG HUA JIA ZHU TAO
V Adj Equ
232.192
V Adj Mag
268.078
Mol2 Path
/TCM_database/2003_3d_all/6736.mol2
Reference
661
Chi V 3 Ch
0
Dipole Mag
3.21025
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
5.668
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0841
Kappa 2 Am
7.09925
Kappa 3 Am
3.63878
Num Hdonors
0
Num Chains
7
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
3.977
Es Sum Dds N
0
Es Sum Ds Ch
5.038
Es Sum Dss C
2.02
Es Sum S Ch3
8.155
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-430.253
Jurs Dpsa 3
43.2232
Jurs Fnsa 1
0.9006
Jurs Fnsa 2
-1.38591
Jurs Fnsa 3
-0.07312
Jurs Fpsa 1
0.09939
Jurs Fpsa 2
0.05759
Jurs Fpsa 3
0.00737
Jurs Pnsa 1
483.63
Jurs Pnsa 2
-744.24
Jurs Pnsa 3
-39.2635
Jurs Ppsa 1
53.3773
Jurs Ppsa 3
3.95965
Jurs Wnsa 1
259.713
Jurs Wnsa 2
-399.663
Jurs Wnsa 3
-21.0848
Jurs Wpsa 1
28.664
Jurs Wpsa 3
2.12636
Num Pi Bonds
0
Tcm Name En
Yellow Oleander
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
2.37
Es Sum Ss Nh2
0
Es Sum Sss Ch
-0.032
Es Sum Sss Nh
0
Es Sum Ssss C
-0.108
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
3.802
Admet Ext Ppb
2.0881
Drug Likeness
0.437
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
1
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
4
Es Count S Ch3
4
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
26
Num Ring Bonds
11
Organic Count
23
Rad Of Gyration
3.15738
Shadow Xyfrac
0.65758
Shadow Xzfrac
0.61685
Shadow Yzfrac
0.655
Strain Energy
3.88
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
3
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
334.16
Molecular Sasa
543.479
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.7614
Shadow Ylength
7.81328
Shadow Zlength
5.95874
Admet Bbb Level
1
Isomeric Smiles
C[C@H]1[C@@H](CCC2=CC(=O)[C@@H](C[C@]12C)C(=C)C)OC(=O)/C=C\SC
Molecular Savol
477.044
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.4689
Admet Solubility
-4.814
Canonical Smiles
CC1C(CCC2=CC(=O)C(CC12C)C(=C)C)OC(=O)C=CSC
Herb Alias Names
S-PetasinPetasol ester B70238-51-6Petasyl (Z)-3-(methylthio)acrylateUNII-129023415R129023415R2-Propenoic acid, 3-(methylthio)-, (1R,2R,7S,8aR)-1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-6-oxo-2-naphthalenyl ester, (2Z)-S-Petasin[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z)-3-methylsulfanylprop-2-enoateS-Petasin - Petasites japonicus (sweet coltsfoot)
Minimized Energy
5.57
Molecular Weight
334.160
Molecular Volume
290.17
Molecular Weight
334.473
Num Macro Chains
0
Molecular Formula
C19H26O3S
Molecular Formula
C19H26O3S
Molecular Formula
C19H26O3S
Num Rotatable Bonds
4
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
5
Molecular Polar Sasa
104.917
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.169
Admet Ext Hepatotoxic
-6.07065
Admet Unknown Alog P98
0
Molecular Surface Area
370.27
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
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
68.67
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.193
Admet Ext Ppb Applicability#Md
10.3804
Fda Maximum Daily Dose (Fdamdd)
0.893
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.71693
Admet Ext Ppb Applicability#Mdpvalue
0.785306
Molecular Fractional Polar Surface Area
0.185
Admet Ext Hepatotoxic Applicability#Md
9.41275
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.173127
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.265634
Quantitative Estimate Of Drug Likeness（Qed）
0.434