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Herb: 3Ingredient: 1Links: 3
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24049
- Core Entity Id
- 29917
- Source Entity Count
- 1
- Preferred Name
- Lachnophyllol
- Name En
- Pubchem Id
- 5318913
- Smiles Canonical
- CCCC#CC#CC=CCO
- Molecular Formula
- C10H12O
- Molecular Weight
- 148.2050
- Inchikey
- UVYOXYJPADNJRE-CMDGGOBGSA-N
- Inchi
- InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+
- Isomeric Smiles
- CCCC#CC#C/C=C/CO
- Cas Id
- Ob Score
- Mol Logp
- 1.3418
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5860
- Polar Surface Area
- 20.2300
- Molecular Volume
- 142.3400
- Alogp
- 2.7540
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lachnophyllol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lachnophyllol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lachnophyllol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Lachnophyllol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
lachnophyllol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-2-Decene-4,6-diyn-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E)-2-Decene-4,6-diyn-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-DEC-2-EN-4,6-DIYN-1-OL
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-dec-2-en-4,6-diyn-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-dec-2-en-4,6-diyn-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-dec-2-en-4,6-diyn-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Decene-4,6-diyn-1-ol, (E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Decene-4,6-diyn-1-ol, (E)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Decene-4,6-diyn-1-ol, (E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Decene-4,6-diyne-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
23180-62-3
Role
alias
Source
TCMBank
Preferred
No
Name
23180-62-3
Role
alias
Source
HERB_v2
Preferred
No
Name
23180-62-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NSXGG
Role
alias
Source
TCMBank
Preferred
No
Name
C17965
Role
alias
Source
itcmdb_public
Preferred
No
Name
C17965
Role
alias
Source
TCMBank
Preferred
No
Name
C17965
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:81417
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:81417
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:81417
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001310600
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001310600
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155349
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27155349
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Lachnophyllol
Role
alias
Source
itcmdb_public
Preferred
No
Name
trans-Lachnophyllol
Role
alias
Source
HERB_v2
Preferred
No
Name
trans-Lachnophyllol
Role
alias
Source
TCMBank
Preferred
No
Name
紫菀
Role
TCM_name
Source
TCMBank
Preferred
No
Name
ZI WAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tatarion Aster
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-2-Decene-4,6-diyn-1-ol(2E)-DEC-2-EN-4,6-DIYN-1-OL(E)-dec-2-en-4,6-diyn-1-ol2-Decene-4,6-diyn-1-ol, (E)-2-Decene-4,6-diyne-1-ol23180-62-3AC1NSXGGC17965CHEBI:81417DTXSID001310600Q27155349trans-Lachnophyllol紫菀ZI WANTatarion Aster
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN032511
Npass
NPC96767
Tcmid
12424
Sym Map
SMIT16233
Pub Chem
5318913
Tcmbank
TCMBANKIN015875TCMBANKIN051349
Etcm Ingredient
Lachnophyllol
Itcmdb Generated
ITX-INGREDIENT-2E0B481893B9ITX-INGREDIENT-5EA56EBB2F87
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.09579
Jx
3.53417
Jy
3.57507
Bic
0.79239
Cic
0.36363
Phi
7.87385
Sic
0.89488
Log D
2.754
Sc 0
11
Sc 1
10
Sc 2
9
Type
Other ingredients
Alog P
2.754
Chi 0
8.36396
Chi 1
5.41421
Chi 2
3.47487
In Ch I
InChI=1S/C10H12O/c1-2-3-4-5-6-7-8-9-10-11/h8-9,11H,2-3,10H2,1H3/b9-8+
Mol Wt
148.205
Pmi X
7.20297
Energy
27.11
Sc 3 C
0
Sc 3 P
8
Smiles
CCCC#CC#CC=CCO
Zagreb
38
Chi 3 C
0
Chi 3 P
2.2071
Chi V 0
6.72323
Chi V 1
3.65714
Chi V 2
1.90605
Kappa 1
11
Kappa 2
10
Kappa 3
10
Mol Log P
1.3418
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
49.426
Chi 3 Ch
0
Dipole X
0.4328
Dipole Y
1.00615
Dipole Z
5e-05
Iac Mean
1.20883
In Ch Ikey
UVYOXYJPADNJRE-CMDGGOBGSA-N
Is Chiral
0
Suppress
0
Tcm Name
紫菀
Admet Bbb
0.368
Chi V 3 C
0
Chi V 3 P
0.90465
Es Sum D O
0
Es Sum T N
0
E Adj Equ
68.0077
E Adj Mag
75.0586
Hba Count
0
Hbd Count
1
Iac Total
27.8031
Jurs Rasa
0.86121
Jurs Rncg
0.52945
Jurs Rncs
29.6125
Jurs Rpcg
0.8658
Jurs Rpcs
34.5038
Jurs Rpsa
0.13878
Jurs Sasa
403.003
Jurs Tasa
347.073
Jurs Tpsa
55.9303
Num Atoms
11
Num Bonds
10
Num Rings
0
Shadow Xy
54.5141
Shadow Xz
47.5949
Shadow Yz
12.1982
Shadow Nu
4.90367
Tcm Name2
ZI WAN
V Adj Equ
78.2645
V Adj Mag
86.4386
Mol2 Path
/TCM_database/2003_3d_all/4788.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
1.09529
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
8.316
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.92
Kappa 1 Am
9.81999
Kappa 2 Am
8.81999
Kappa 3 Am
8.81999
Num Hdonors
1
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
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
3.175
Es Sum Dss C
0
Es Sum S Ch3
2.077
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-256.639
Jurs Dpsa 3
37.2311
Jurs Fnsa 1
0.8184
Jurs Fnsa 2
-0.60627
Jurs Fnsa 3
-0.08545
Jurs Fpsa 1
0.18159
Jurs Fpsa 2
0.01303
Jurs Fpsa 3
0.00694
Jurs Pnsa 1
329.821
Jurs Pnsa 2
-244.326
Jurs Pnsa 3
-34.4327
Jurs Ppsa 1
73.1824
Jurs Ppsa 3
2.79844
Jurs Wnsa 1
132.919
Jurs Wnsa 2
-98.4643
Jurs Wnsa 3
-13.8765
Jurs Wpsa 1
29.4928
Jurs Wpsa 3
1.12778
Num Pi Bonds
0
Tcm Name En
Tatarion Aster
Admet Psa 2 D
20.815
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
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
2.01
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
1
Num H Donors
1
Admet Alog P98
2.754
Admet Ext Ppb
-1.18154
Drug Likeness
0.586
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
0
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
1
Num Fragments
1
Num Hydrogens
12
Num Ring Bonds
0
Organic Count
11
Rad Of Gyration
3.39442
Shadow Xyfrac
0.67238
Shadow Xzfrac
0.83862
Shadow Yzfrac
0.73777
Strain Energy
11.36
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
148.089
Molecular Sasa
373.958
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.6823
Shadow Ylength
4.86
Shadow Zlength
3.402
Admet Bbb Level
1
Isomeric Smiles
CCCC#CC#C/C=C/CO
Molecular Savol
325.442
Num Atom Classes
11
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.05743
Admet Solubility
-1.97
Canonical Smiles
CCCC#CC#CC=CCO
Herb Alias Names
trans-Lachnophyllol23180-62-3(E)-dec-2-en-4,6-diyn-1-ol2-Decene-4,6-diyn-1-ol, (E)-CHEBI:81417DTXSID001310600(2E)-2-Decene-4,6-diyn-1-olC17965Q27155349
Minimized Energy
15.75
Molecular Weight
148.090
Molecular Volume
142.34
Molecular Weight
148.2 g/mol
Molecule Formula
C10H12O
Num Macro Chains
0
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Molecular Formula
C10H12O
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
11
Num Explicit Bonds
10
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
5
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.622
Admet Ext Hepatotoxic
-2.90862
Admet Unknown Alog P98
0
Molecular Surface Area
190.24
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.139
Admet Ext Ppb Applicability#Md
9.67018
Fda Maximum Daily Dose (Fdamdd)
0.389
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5433
Admet Ext Ppb Applicability#Mdpvalue
0.961293
Molecular Fractional Polar Surface Area
0.106
Admet Ext Hepatotoxic Applicability#Md
9.13182
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.049766
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.391681
Quantitative Estimate Of Drug Likeness（Qed）
0.586