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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24791
- Core Entity Id
- 30749
- Source Entity Count
- 1
- Preferred Name
- Lobetyol
- Name En
- Pubchem Id
- 372975
- Smiles Canonical
- CC=CC#CC#CC(C(C=CCCCO)O)O
- Molecular Formula
- C14H18O3
- Molecular Weight
- 234.2950
- Inchikey
- RKOQCMNXJZJWBU-FWTOVJONSA-N
- Inchi
- InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+
- Isomeric Smiles
- C/C=C/C#CC#CC(C(/C=C/CCCO)O)O
- Cas Id
- 136171-87-4
- Ob Score
- 14.6040
- Mol Logp
- 0.6198
- Num H Donors
- 3
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.3710
- Polar Surface Area
- 60.6900
- Molecular Volume
- 214.3700
- Alogp
- 2.0650
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lobetyol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lobetyol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lobetyol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobetyol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lobetyol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lobetyol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
136171-87-4
Role
alias
Source
HERB_v2
Preferred
No
Name
136171-87-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4,10-diyne-1,6,7-triol,
Role
alias
Source
HERB_v2
Preferred
No
Name
4,10-diyne-1,6,7-triol,
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761989
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS040761989
Role
alias
Source
HERB_v2
Preferred
No
Name
CS-0066746
Role
alias
Source
itcmdb_public
Preferred
No
Name
CS-0066746
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-117652
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-117652
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC648763
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC648763
Role
alias
Source
HERB_v2
Preferred
No
Name
tetradeca-4,12-dien-8,10-diin-1,6,7-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
tetradeca-4,12-dien-8,10-diin-1,6,7-triol
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol136171-87-44,10-diyne-1,6,7-triol,AKOS040761989CS-0066746HY-117652NSC648763tetradeca-4,12-dien-8,10-diin-1,6,7-triol
Cross References
Trusted external identifiers retained for this final record.
Cas
136171-87-4
Herb
HBIN033454
Npass
NPC177874
Tcmid
12935
Tcmsp
MOL006034
Sym Map
SMIT07714
Pub Chem
3729755807986
Tcmbank
TCMBANKIN037470
Etcm Ingredient
lobetyol
Itcmdb Generated
ITX-INGREDIENT-DFC125171A93
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.57246
Jx
4.00062
Jy
4.11885
Bic
0.8011
Cic
0.51499
Phi
9.99835
Sic
0.874
Log D
2.065
Sc 0
17
Sc 1
16
Sc 2
17
Type
Blood ingredients,Other ingredients
Alog P
2.065
Chi 0
12.9329
Chi 1
8.21874
Chi 2
6.00679
In Ch I
InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+
Mol Wt
234.295
Pmi X
36.4848
Cas Id
136171-87-4
Energy
43.75
Sc 3 C
2
Sc 3 P
17
Smiles
CC=CC#CC#CC(C(C=CCCCO)O)O
Zagreb
66
37 Flag
37
Chi 3 C
0.4714
Chi 3 P
4.24744
Chi V 0
9.92706
Chi V 1
5.4789
Chi V 2
3.26809
C Count
14
Kappa 1
17
Kappa 2
12.4567
Kappa 3
10.8512
Mol Log P
0.6197999999999997
N Count
0
O Count
3
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
71.823
Chi 3 Ch
0
Dipole X
-1.63983
Dipole Y
0.63278
Dipole Z
0.03986
Iac Mean
1.32595
In Ch Ikey
RKOQCMNXJZJWBU-FWTOVJONSA-N
Is Chiral
0
Ob Score
14.60414.6042749314.604275
Suppress
0
Admet Bbb
-0.504
Chi V 3 C
0.1606
Chi V 3 P
1.79037
Es Sum D O
0
Es Sum T N
0
E Adj Equ
144.666
E Adj Mag
172.974
Hba Count
0
Hbd Count
3
Iac Total
46.4084
Jurs Rasa
0.74254
Jurs Rncg
0.24185
Jurs Rncs
13.3716
Jurs Rpcg
0.48639
Jurs Rpcs
5.99127
Jurs Rpsa
0.25745
Jurs Sasa
543.523
Jurs Tasa
403.59
Jurs Tpsa
139.933
Num Atoms
17
Num Bonds
16
Num Rings
0
Shadow Xy
80.9262
Shadow Xz
68.0581
Shadow Yz
20.0338
Shadow Nu
5.52975
V Adj Equ
145.108
V Adj Mag
160
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/半边莲/Structure/lobetyol.mol2
Reference
3362
Chi V 3 Ch
0
Dipole Mag
1.75813
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
27.415
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
10.054
Kappa 1 Am
15.48
Kappa 2 Am
10.9801
Kappa 3 Am
9.41143
Num Hdonors
3
Num Chains
3
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
6.599
Es Sum Dss C
0
Es Sum S Ch3
1.845
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-421.794
Jurs Dpsa 3
73.2657
Jurs Fnsa 1
0.88801
Jurs Fnsa 2
-1.45509
Jurs Fnsa 3
-0.12621
Jurs Fpsa 1
0.11198
Jurs Fpsa 2
0.03329
Jurs Fpsa 3
0.00858
Jurs Pnsa 1
482.659
Jurs Pnsa 2
-790.871
Jurs Pnsa 3
-68.5974
Jurs Ppsa 1
60.8646
Jurs Ppsa 3
4.66838
Jurs Wnsa 1
262.336
Jurs Wnsa 2
-429.857
Jurs Wnsa 3
-37.2843
Jurs Wpsa 1
33.0813
Jurs Wpsa 3
2.53737
Num Pi Bonds
0
Admet Psa 2 D
62.446
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
3
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
1.414
Es Sum Ss Nh2
0
Es Sum Sss Ch
-2.163
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
3
Num H Donors
3
Admet Alog P98
2.065
Admet Ext Ppb
-0.147895
Drug Likeness
0.371
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
4
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
3
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
17
Rad Of Gyration
5.63663
Shadow Xyfrac
0.53815
Shadow Xzfrac
0.76619
Shadow Yzfrac
0.73669
Strain Energy
16.1
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
2
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
234.126
Molecular Sasa
477.071
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
22.1627
Shadow Ylength
6.78512
Shadow Zlength
4.0079
Admet Bbb Level
2
Isomeric Smiles
C/C=C/C#CC#CC(C(/C=C/CCCO)O)O
Molecular Savol
415.74
Molecule Weight
234.32
Num Atom Classes
17
Num Bridge Bonds
0
Num H Acceptors
3
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.852
Admet Solubility
-0.644
Canonical Smiles
CC=CC#CC#CC(C(C=CCCCO)O)O
Herb Alias Names
NSC648763136171-87-4(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol4,10-diyne-1,6,7-triol,AKOS040761989NSC-648763HY-117652CS-0066746tetradeca-4,12-dien-8,10-diin-1,6,7-triol
Minimized Energy
27.65
Molecular Weight
234.130
Molecular Volume
214.37
Molecular Weight
234.29
Molecule Formula
C14H18O
Num Macro Chains
0
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Molecular Formula
C14H18O3
Num Rotatable Bonds
5
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
17
Num Explicit Bonds
16
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
8
Molecular Polar Sasa
123.156
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-4.351
Admet Ext Hepatotoxic
-6.12339
Admet Unknown Alog P98
0
Molecular Surface Area
277.65
Num Explicit Hydrogens
0
Num H Donors Lipinski
3
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
3
Molecular Polar Surface Area
60.69
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.258
Admet Ext Ppb Applicability#Md
10.1252
Fda Maximum Daily Dose (Fdamdd)
0.694
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
11.1305
Admet Ext Ppb Applicability#Mdpvalue
0.872174
Molecular Fractional Polar Surface Area
0.218
Admet Ext Hepatotoxic Applicability#Md
9.4365
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.01732
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.25608
Quantitative Estimate Of Drug Likeness（Qed）
0.371