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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 22513
- Core Entity Id
- 28208
- Source Entity Count
- 1
- Preferred Name
- Isocrotonylpterosin b
- Name En
- Pubchem Id
- 5318536
- Smiles Canonical
- CC=CC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
- Molecular Formula
- C18H22O3
- Molecular Weight
- 286.3710
- Inchikey
- GBAZYZXBOHZLRR-WAYWQWQTSA-N
- Inchi
- InChI=1S/C18H22O3/c1-5-6-16(19)21-8-7-15-11(2)9-14-10-12(3)18(20)17(14)13(15)4/h5-6,9,12H,7-8,10H2,1-4H3/b6-5-
- Isomeric Smiles
- C/C=C\C(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
- Cas Id
- Ob Score
- Mol Logp
- 3.3401
- Num H Donors
- 0
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.6300
- Polar Surface Area
- 43.3700
- Molecular Volume
- 255.5300
- Alogp
- 4.5250
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Isocrotonylpterosin B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Isocrotonylpterosin B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Isocrotonylpterosin b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Isocrotonylpterosin b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
isocrotonylpterosin b
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl (Z)-but-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWZ8
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-(2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl (Z)-but-2-enoateAC1NSWZ8
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN030619
Npass
NPC4040
Tcmid
1134831340
Sym Map
SMIT19280
Pub Chem
5318536
Tcmbank
TCMBANKIN039014
Etcm Ingredient
Isocrotonylpterosin B
Itcmdb Generated
ITX-INGREDIENT-8C4F34182978
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.01136
Jx
2.13902
Jy
2.19734
Bic
0.83442
Cic
0.38095
Phi
4.73361
Sic
0.91326
Log D
4.525
Sc 0
21
Sc 1
22
Sc 2
31
Type
Other ingredients
Alog P
4.525
Chi 0
15.5685
Chi 1
9.95159
Chi 2
8.97024
In Ch I
InChI=1S/C18H22O3/c1-5-6-16(19)21-8-7-15-11(2)9-14-10-12(3)18(20)17(14)13(15)4/h5-6,9,12H,7-8,10H2,1-4H3/b6-5-
Mol Wt
286.371
Pmi X
113.707
Energy
48.6
Sc 3 C
8
Sc 3 P
41
Smiles
CC=CC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Zagreb
106
Chi 3 C
1.55884
Chi 3 P
7.42731
Chi V 0
13.1555
Chi V 1
7.40913
Chi V 2
5.71806
Kappa 1
17.3554
Kappa 2
7.513
Kappa 3
3.85484
Mol Log P
3.340140000000003
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
85.5
Chi 3 Ch
0
Dipole X
0.39221
Dipole Y
1.04878
Dipole Z
-0.13511
Iac Mean
1.28856
In Ch Ikey
GBAZYZXBOHZLRR-WAYWQWQTSA-N
Is Chiral
0
Suppress
0
Admet Bbb
0.556
Chi V 3 C
0.83345
Chi V 3 P
4.13473
Es Sum D O
23.575
Es Sum T N
0
E Adj Equ
267.266
E Adj Mag
369.16
Hba Count
3
Hbd Count
0
Iac Total
55.4083
Jurs Rasa
0.83062
Jurs Rncg
0.22914
Jurs Rncs
4.76301
Jurs Rpcg
0.50361
Jurs Rpcs
4.25725
Jurs Rpsa
0.16937
Jurs Sasa
505.371
Jurs Tasa
419.773
Jurs Tpsa
85.5986
Num Atoms
21
Num Bonds
22
Num Rings
2
Shadow Xy
88.013
Shadow Xz
47.9254
Shadow Yz
28.234
Shadow Nu
3.9995
V Adj Equ
206.51
V Adj Mag
240.215
Mol2 Path
/TCM_database/2003_3d_all/4383.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.12784
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
5.153
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
15.6451
Kappa 2 Am
6.3538
Kappa 3 Am
3.13214
Num Hdonors
0
Num Chains
6
Num Rings3
0
Num Rings4
0
Num Rings5
1
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
2.117
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
5.418
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
3.071
Es Sum Dss C
-0.076
Es Sum S Ch3
7.826
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-352.727
Jurs Dpsa 3
42.71
Jurs Fnsa 1
0.84897
Jurs Fnsa 2
-1.1569
Jurs Fnsa 3
-0.07493
Jurs Fpsa 1
0.15102
Jurs Fpsa 2
0.08545
Jurs Fpsa 3
0.00958
Jurs Pnsa 1
429.049
Jurs Pnsa 2
-584.662
Jurs Pnsa 3
-37.8668
Jurs Ppsa 1
76.3223
Jurs Ppsa 3
4.84323
Jurs Wnsa 1
216.829
Jurs Wnsa 2
-295.471
Jurs Wnsa 3
-19.1368
Jurs Wpsa 1
38.5711
Jurs Wpsa 3
2.44763
Num Pi Bonds
0
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
1.829
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.084
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
0
Admet Alog P98
4.525
Admet Ext Ppb
3.35819
Drug Likeness
0.63
Es Count Aa Ch
1
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
5
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
2
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
3
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
10
Organic Count
21
Rad Of Gyration
3.40992
Shadow Xyfrac
0.57968
Shadow Xzfrac
0.75937
Shadow Yzfrac
0.74375
Strain Energy
26.27
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
286.157
Molecular Sasa
506.206
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.8876
Shadow Ylength
9.5564
Shadow Zlength
3.97238
Admet Bbb Level
1
Isomeric Smiles
C/C=C\C(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Molecular Savol
441.909
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.830621
Admet Solubility
-5.279
Canonical Smiles
CC=CC(=O)OCCC1=C(C2=C(CC(C2=O)C)C=C1C)C
Minimized Energy
22.33
Molecular Weight
286.160
Molecular Volume
255.53
Molecular Weight
286.4 g/mol
Num Macro Chains
0
Molecular Formula
C18H22O3
Molecular Formula
C18H22O3
Molecular Formula
C18H22O3
Num Rotatable Bonds
4
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
21
Num Explicit Bonds
22
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
5
Molecular Polar Sasa
76.3604
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-5.28
Admet Ext Hepatotoxic
-5.56588
Admet Unknown Alog P98
0
Molecular Surface Area
319.99
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
43.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.15
Admet Ext Ppb Applicability#Md
13.2547
Fda Maximum Daily Dose (Fdamdd)
0.881
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.2912
Admet Ext Ppb Applicability#Mdpvalue
0.002262
Molecular Fractional Polar Surface Area
0.135
Admet Ext Hepatotoxic Applicability#Md
12.2232
Admet Ext Cyp2 D6 Applicability#Mdpvalue
1e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
6.4e-05
Quantitative Estimate Of Drug Likeness（Qed）
0.630