ITCMDBv1
IngredientID 1010

2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione

C21H32O4

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Herb: 1Ingredient: 1Target: 1Links: 3
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
1010
Core Entity Id
4318
Source Entity Count
1
Preferred Name
2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Name En
Pubchem Id
101393632
Smiles Canonical
CCCC/C=C\CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O
Molecular Formula
C21H32O4
Molecular Weight
348.4830
Inchikey
YRIWERDENGDRIR-WAYWQWQTSA-N
Inchi
InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h5-6,16,22,25H,2-4,7-15H2,1H3/b6-5-
Isomeric Smiles
CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Cas Id
Ob Score
37.3018
Mol Logp
5.6495
Num H Donors
2
Num H Acceptors
4
Num Rotatable Bonds
13
Drug Likeness
0.2560
Polar Surface Area
74.5900
Molecular Volume
310.4100
Alogp
6.0010

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
2,5-Dihydroxy-3-[(10Z)-Pentadec-10-En-1-Yl]Cyclohexa-2,5-Diene-1,4-Dione
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dihydroxy-3-[(10Z)-Pentadec-10-En-1-Yl]Cyclohexa-2,5-Diene-1,4-Dione
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dihydroxy-3-[(10z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
矮地茶
Role
TCM_name
Source
TCMBank
Preferred
No
Name
AI DI CHA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.止咳平喘药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

矮地茶AI DI CHA9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinal3.止咳平喘药(11-11)

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN004616
Npass
NPC195227
Tcmsp
MOL010983
Sym Map
SMIT11942
Pub Chem
101393632
Tcmbank
TCMBANKIN048871
Etcm Ingredient
2,5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione
Itcmdb Generated
ITX-INGREDIENT-19488FED6195

Attributes

Merged source attributes and domain-specific metadata.

Ic
3.36385
Jx
1.99936
Jy
2.05005
Bic
0.68553
Cic
1.27999
Phi
11.0088
Sic
0.72436
Log D
4.595
Sc 0
25
Sc 1
25
Sc 2
30
Type
Other ingredients
Alog P
6.001
Chi 0
18.4934
Chi 1
12.0746
Chi 2
9.60367
In Ch I
InChI=1S/C21H32O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(24)18(22)16-19(23)21(17)25/h5-6,16,22,25H,2-4,7-15H2,1H3/b6-5-
Mol Wt
348.483
Pmi X
96.4131
Energy
4.78
Sc 3 C
5
Sc 3 P
35
Smiles
C1(=O)C([H])=C(O[H])C(=O)C(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C1O[H]
Zagreb
110
37 Flag
37
Chi 3 C
0.99238
Chi 3 P
7.5304
Chi V 0
15.4283
Chi V 1
9.6433
Chi V 2
6.67729
C Count
21
Kappa 1
23.04
Kappa 2
14.1067
Kappa 3
9.48244
Mol Log P
5.649500000000004
N Count
0
O Count
4
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.352
Chi 3 Ch
0
Dipole X
4.10581
Dipole Y
-23.4004
Dipole Z
9e-05
Iac Mean
1.26729
In Ch Ikey
YRIWERDENGDRIR-WAYWQWQTSA-N
Is Chiral
0
Ob Score
37.30181837.301818137.302
Suppress
0
Tcm Name
矮地茶
Chi V 3 C
0.31879
Chi V 3 P
4.48235
Es Sum D O
23.13
Es Sum T N
0
E Adj Equ
285.116
E Adj Mag
354.413
Hba Count
2
Hbd Count
2
Iac Total
72.2361
Jurs Rasa
0.72708
Jurs Rncg
0.1707
Jurs Rncs
8.2306
Jurs Rpcg
0.29183
Jurs Rpcs
2.18508
Jurs Rpsa
0.27291
Jurs Sasa
650.745
Jurs Tasa
473.15
Jurs Tpsa
177.595
Num Atoms
25
Num Bonds
25
Num Rings
1
Shadow Xy
111.193
Shadow Xz
71.1842
Shadow Yz
21.5538
Shadow Nu
7.20048
V Adj Equ
251.362
V Adj Mag
282.193
Mol2 Path
/TCM_database/9.化痰止咳平喘药(34-34)/3.止咳平喘药(11-11)/矮地茶/Structure/2,5-Dihydroxy-3-[(10Z)-pentadec-10-en-1-yl]cyclohexa-2,5-diene-1,4-dione.mol2
Chi V 3 Ch
0
Dipole Mag
23.7579
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
19.045
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
21.5226
Kappa 2 Am
12.7875
Kappa 3 Am
8.41172
Num Hdonors
2
Num Chains
5
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
5.361
Es Sum Dss C
-2.323
Es Sum S Ch3
2.209
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-523.219
Jurs Dpsa 3
81.9121
Jurs Fnsa 1
0.90201
Jurs Fnsa 2
-1.88682
Jurs Fnsa 3
-0.11702
Jurs Fpsa 1
0.09798
Jurs Fpsa 2
0.07185
Jurs Fpsa 3
0.00885
Jurs Pnsa 1
586.982
Jurs Pnsa 2
-1227.84
Jurs Pnsa 3
-76.1485
Jurs Ppsa 1
63.7629
Jurs Ppsa 3
5.76361
Jurs Wnsa 1
381.976
Jurs Wnsa 2
-799.008
Jurs Wnsa 3
-49.5532
Jurs Wpsa 1
41.4934
Jurs Wpsa 3
3.75064
Num Pi Bonds
0
Tcm Name En
AI DI CHA
Level1 Name
9.化痰止咳平喘药(34-34)
Level2 Name
3.止咳平喘药(11-11)
Admet Psa 2 D
76.232
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
2
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
12.909
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
2
Admet Alog P98
6.001
Admet Ext Ppb
-0.256533
Drug Likeness
0.256
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
3
Es Count Dss C
5
Es Count S Ch3
1
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
32
Num Ring Bonds
6
Organic Count
25
Rad Of Gyration
5.71465
Shadow Xyfrac
0.55919
Shadow Xzfrac
0.85456
Shadow Yzfrac
0.78048
Strain Energy
3.54
Es Count Ss Ch2
12
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
348.23
Molecular Sasa
633.772
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.4907
Shadow Ylength
8.11927
Shadow Zlength
3.40125
Level1 Name En
cough-suppressing and panting-calming medicinal
Level2 Name En
cough-suppressing and panting-calming medicinal
Admet Bbb Level
4
Isomeric Smiles
CCCC/C=C\CCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Molecular Savol
546.159
Molecule Weight
348.53
Num Atom Classes
25
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.12928
Admet Solubility
-4.494
Canonical Smiles
CCCCC=CCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O
Minimized Energy
1.24
Molecular Weight
348.230
Molecular Volume
310.41
Molecular Weight
348.476
Num Macro Chains
0
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Molecular Formula
C21H32O4
Num Rotatable Bonds
13
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
25
Num Explicit Bonds
25
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
13
Molecular Polar Sasa
141.333
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-7.311
Admet Ext Hepatotoxic
-10.8454
Admet Unknown Alog P98
0
Molecular Surface Area
394.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
2
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
74.59
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.223
Admet Ext Ppb Applicability#Md
11.3755
Fda Maximum Daily Dose (Fdamdd)
0.024
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.6603
Admet Ext Ppb Applicability#Mdpvalue
0.301376
Molecular Fractional Polar Surface Area
0.189
Admet Ext Hepatotoxic Applicability#Md
9.57101
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.006043
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.205774
Quantitative Estimate Of Drug Likeness（Qed）
0.169