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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29970
- Core Entity Id
- 36495
- Source Entity Count
- 1
- Preferred Name
- Piloselloidal
- Name En
- Pubchem Id
- 54714263
- Smiles Canonical
- CC(=CCCC(=CCC1=C(C2=C(C=CC=C2OC1=O)C=O)O)C)C
- Molecular Formula
- C20H22O4
- Molecular Weight
- 326.3920
- Inchikey
- ASBKVAWLDVJWDU-GXDHUFHOSA-N
- Inchi
- InChI=1S/C20H22O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,12,22H,4,7,11H2,1-3H3/b14-10+
- Isomeric Smiles
- CC(=CCC/C(=C/CC1=C(C2=C(C=CC=C2OC1=O)C=O)O)/C)C
- Cas Id
- 54963-36-9
- Ob Score
- Mol Logp
- 4.5463
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 6
- Drug Likeness
- 0.4800
- Polar Surface Area
- 63.5900
- Molecular Volume
- 267.5300
- Alogp
- 4.7640
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Piloselloidal
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Piloselloidal
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Piloselloidal
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
piloselloidal
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3-[(E)-3,7-dimethyl-2,6-octadienyl ]-4-hydroxy-2-oxo-2h-1-benzopyran-5-carbaldehyde
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-[(E)-3,7-dimethyl-2,6-octadienyl ]-4-hydroxy-2-oxo-2h-1-benzopyran-5-carbaldehyde
Role
alias
Source
HERB_v2
Preferred
No
Name
54963-36-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
54963-36-9
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-314954
Role
alias
Source
HERB_v2
Preferred
No
Name
DB-314954
Role
alias
Source
itcmdb_public
Preferred
No
Name
毛大丁草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
MAO DA DING CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Pilose Gerbera
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3-[(E)-3,7-dimethyl-2,6-octadienyl ]-4-hydroxy-2-oxo-2h-1-benzopyran-5-carbaldehyde54963-36-9DB-314954毛大丁草MAO DA DING CAOPilose Gerbera
Cross References
Trusted external identifiers retained for this final record.
Cas
54963-36-9
Herb
HBIN039927
Npass
NPC210068
Tcmid
17352
Tcm Id
1741
Pub Chem
54714263
Tcmbank
TCMBANKIN007613TCMBANKIN056966
Etcm Ingredient
Piloselloidal
Itcmdb Generated
ITX-INGREDIENT-2B377A52ACCBITX-INGREDIENT-48156E808A02
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.08496
Jx
2.18321
Jy
2.25643
Bic
0.8098
Cic
0.5
Phi
6.01065
Sic
0.89094
Log D
4.145
Sc 0
24
Sc 1
25
Sc 2
34
Alog P
4.764
Chi 0
17.6899
Chi 1
11.4347
Chi 2
10.1799
In Ch I
InChI=1S/C20H22O4/c1-13(2)6-4-7-14(3)10-11-16-19(22)18-15(12-21)8-5-9-17(18)24-20(16)23/h5-6,8-10,12,22H,4,7,11H2,1-3H3/b14-10+
Mol Wt
326.3920000000001
Pmi X
145.513
Cas Id
54963-36-9
Energy
22.59
Sc 3 C
8
Sc 3 P
43
Smiles
CC(=CCCC(=CCC1=C(C2=C(C=CC=C2OC1=O)C=O)O)C)C
Zagreb
118
Chi 3 C
1.7056
Chi 3 P
7.92196
Chi V 0
14.2574
Chi V 1
7.95532
Chi V 2
6.12965
Kappa 1
20.3136
Kappa 2
9.62975
Kappa 3
5.49702
Mol Log P
4.546300000000004
Sc 3 Ch
0
Alog P Mr
97.106
Chi 3 Ch
0
Dipole X
6.87067
Dipole Y
3.6155
Dipole Z
-0.00026
Iac Mean
1.33777
In Ch Ikey
ASBKVAWLDVJWDU-GXDHUFHOSA-N
Is Chiral
0
Tcm Name
毛大丁草
Admet Bbb
0.3
Chi V 3 C
0.88351
Chi V 3 P
3.90303
Es Sum D O
23.275
Es Sum T N
0
E Adj Equ
310.179
E Adj Mag
413.947
Hba Count
3
Hbd Count
1
Iac Total
61.5378
Jurs Rasa
0.76267
Jurs Rncg
0.19458
Jurs Rncs
5.6293
Jurs Rpcg
0.38659
Jurs Rpcs
3.64155
Jurs Rpsa
0.23732
Jurs Sasa
545.331
Jurs Tasa
415.908
Jurs Tpsa
129.423
Num Atoms
24
Num Bonds
25
Num Rings
2
Shadow Xy
99.2107
Shadow Xz
49.5107
Shadow Yz
25.9429
Shadow Nu
5.09286
Tcm Name2
MAO DA DING CAO
V Adj Equ
245.213
V Adj Mag
282.193
Mol2 Path
/TCM_database/2003_3d_all/6886.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
7.76389
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
10.446
Es Sum Ss O
5.247
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
18.0447
Kappa 2 Am
7.99437
Kappa 3 Am
4.38112
Num Hdonors
1
Num Chains
6
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
4.758
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0.812
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
4.724
Es Sum Dss C
1.846
Es Sum S Ch3
6.11
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-420.221
Jurs Dpsa 3
61.0457
Jurs Fnsa 1
0.88528
Jurs Fnsa 2
-1.63621
Jurs Fnsa 3
-0.09693
Jurs Fpsa 1
0.11471
Jurs Fpsa 2
0.08802
Jurs Fpsa 3
0.01501
Jurs Pnsa 1
482.776
Jurs Pnsa 2
-892.272
Jurs Pnsa 3
-52.8562
Jurs Ppsa 1
62.5553
Jurs Ppsa 3
8.18951
Jurs Wnsa 1
263.273
Jurs Wnsa 2
-486.584
Jurs Wnsa 3
-28.8241
Jurs Wpsa 1
34.1133
Jurs Wpsa 3
4.466
Num Pi Bonds
0
Tcm Name En
Pilose Gerbera
Admet Psa 2 D
64.347
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
1
Es Count Ss O
1
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
2.111
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
4
Num H Donors
1
Admet Alog P98
4.764
Admet Ext Ppb
6.6288
Drug Likeness
0.48
Es Count Aa Ch
3
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
3
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
3
Es Count Dss C
5
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
4
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
11
Organic Count
24
Rad Of Gyration
3.8907
Shadow Xyfrac
0.60488
Shadow Xzfrac
0.84035
Shadow Yzfrac
0.80555
Strain Energy
21.96
Es Count Ss Ch2
3
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
326.152
Molecular Sasa
555.417
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.322
Shadow Ylength
9.46862
Shadow Zlength
3.40123
Admet Bbb Level
1
Isomeric Smiles
CC(=CCC/C(=C/CC1=C(C2=C(C=CC=C2OC1=O)C=O)O)/C)C
Molecular Savol
487.319
Num Atom Classes
23
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
0.529622
Admet Solubility
-4.968
Canonical Smiles
CC(=CCCC(=CCC1=C(C2=C(C=CC=C2OC1=O)C=O)O)C)C
Herb Alias Names
54963-36-9DB-3149543-[(E)-3,7-dimethyl-2,6-octadienyl ]-4-hydroxy-2-oxo-2h-1-benzopyran-5-carbaldehyde
Minimized Energy
0.63
Molecular Weight
326.150
Molecular Volume
267.53
Molecular Weight
326.39
Num Macro Chains
0
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Molecular Formula
C20H22O4
Num Rotatable Bonds
6
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
24
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
6
Molecular Polar Sasa
111.862
Num Bridge Head Atoms
0
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
-4.958
Admet Ext Hepatotoxic
-9.23337
Admet Unknown Alog P98
0
Molecular Surface Area
354.5
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
63.59
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.201
Admet Ext Ppb Applicability#Md
10.9384
Fda Maximum Daily Dose (Fdamdd)
0.100
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
12.328
Admet Ext Ppb Applicability#Mdpvalue
0.518987
Molecular Fractional Polar Surface Area
0.179
Admet Ext Hepatotoxic Applicability#Md
11.4102
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001434
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001551
Quantitative Estimate Of Drug Likeness（Qed）
0.480