Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Experiment: 1Herb: 4Ingredient: 1Reference: 2Target: 10Links: 17
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 24792
- Core Entity Id
- 30750
- Source Entity Count
- 1
- Preferred Name
- Lobetyolin
- Name En
- Pubchem Id
- 122130729
- Smiles Canonical
- CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O
- Molecular Formula
- C20H28O8
- Molecular Weight
- 396.4360
- Inchikey
- MMMUDYVKKPDZHS-UPPVCQNNSA-N
- Inchi
- InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1
- Isomeric Smiles
- C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
- Cas Id
- 136085-37-5
- Ob Score
- 18.8130
- Mol Logp
- -1.5560
- Num H Donors
- 6
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1650
- Polar Surface Area
- 139.8400
- Molecular Volume
- 340.9400
- Alogp
- 0.3180
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Lobetyolin_Qt
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Lobetyolin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Lobetyolin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lobetyolin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobetyolin_Qt
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Lobetyolin_qt
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Lobetyolin_qt
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
lobetyolin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
lobetyolin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
lobetyolin_qt
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R,3R,4S,5S,6R)-2-(((4E,12E)-1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-(((4E,12E)-1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
HERB_v2
Preferred
No
Name
(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Role
alias
Source
itcmdb_public
Preferred
No
Name
129277-38-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
129277-38-9
Role
alias
Source
HERB_v2
Preferred
No
Name
136085-37-5
Role
alias
Source
HERB_v2
Preferred
No
Name
136085-37-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228885
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:228885
Role
alias
Source
HERB_v2
Preferred
No
Name
CID 53486204
Role
alias
Source
itcmdb_public
Preferred
No
Name
CID 53486204
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20704871
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20704871
Role
alias
Source
HERB_v2
Preferred
No
Name
MMMUDYVKKPDZHS-UPPVCQNNSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
MMMUDYVKKPDZHS-UPPVCQNNSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
s9488
Role
alias
Source
HERB_v2
Preferred
No
Name
s9488
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Lobetyolin_Qt(2R,3R,4S,5S,6R)-2-(((4E,12E)-1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol129277-38-9136085-37-5CHEBI:228885CID 53486204DTXSID20704871MMMUDYVKKPDZHS-UPPVCQNNSA-Ns9488
Cross References
Trusted external identifiers retained for this final record.
Cas
136085-37-5
Herb
HBIN033455HBIN033458
Npass
NPC197811
Tcmid
12936
Tcmsp
MOL006035MOL012210MOL012211
Sym Map
SMIT07715SMIT13000
Pub Chem
122130729126968964146550973729765348620458079876369123
Tcmbank
TCMBANKIN010822TCMBANKIN040999
Etcm Ingredient
lobetyolin
Itcmdb Generated
ITX-INGREDIENT-977E8730C49F
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.86576
Jx
2.78655
Jy
2.95764
Bic
0.75986
Cic
0.94159
Phi
11.6863
Sic
0.80413
Log D
0.318
Sc 0
28
Sc 1
28
Sc 2
35
Type
Other ingredients
Alog P
0.318
Chi 0
20.9409
Chi 1
13.4551
Chi 2
10.7668
In Ch I
InChI=1S/C20H28O8/c1-2-3-4-5-7-10-14(23)15(11-8-6-9-12-21)27-20-19(26)18(25)17(24)16(13-22)28-20/h2-3,8,11,14-26H,6,9,12-13H2,1H3/b3-2+,11-8+/t14?,15?,16-,17-,18+,19-,20-/m1/s1
Mol Wt
396.436
Pmi X
321.798
Cas Id
136085-37-5
Energy
53.34
Sc 3 C
7
Sc 3 P
43
Smiles
CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O
Zagreb
126
37 Flag
37
Chi 3 C
1.31305
Chi 3 P
8.87742
Chi V 0
15.6791
Chi V 1
8.99592
Chi V 2
6.07547
C Count
20
Kappa 1
26.0357
Kappa 2
14.8996
Kappa 3
9.14007
Mol Log P
-1.555999999999999
N Count
0
O Count
8
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
104.236
Chi 3 Ch
0
Dipole X
-7.54682
Dipole Y
7.78816
Dipole Z
-0.36782
Iac Mean
1.43156
In Ch Ikey
MMMUDYVKKPDZHS-UPPVCQNNSA-N
Is Chiral
0
Ob Score
18.81318.81308418.8130842329.6367106529.63671129.637
Suppress
0
Chi V 3 C
0.56308
Chi V 3 P
3.91028
Es Sum D O
0
Es Sum T N
0
E Adj Equ
340.32
E Adj Mag
429.05
Hba Count
2
Hbd Count
6
Iac Total
80.1674
Jurs Rasa
0.61557
Jurs Rncg
0.11367
Jurs Rncs
6.13883
Jurs Rpcg
0.18096
Jurs Rpcs
1.31122
Jurs Rpsa
0.38442
Jurs Sasa
688.985
Jurs Tasa
424.12
Jurs Tpsa
264.865
Num Atoms
28
Num Bonds
28
Num Rings
1
Shadow Xy
122.93
Shadow Xz
63.3183
Shadow Yz
37.3753
Shadow Nu
4.39073
V Adj Equ
291.046
V Adj Mag
325.212
Mol2 Path
/TCM_database/2007_3d_all/12942.mol2
Reference
3362
Chi V 3 Ch
0
Dipole Mag
10.851
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
58.166
Es Sum Ss O
10.85
Es Sum T Ch
0
Es Sum Ts C
10.172
Kappa 1 Am
24.318
Kappa 2 Am
13.4557
Kappa 3 Am
8.0538
Num Hdonors
6
Num Chains
7
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
6.495
Es Sum Dss C
0
Es Sum S Ch3
1.804
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-428.137
Jurs Dpsa 3
126.558
Jurs Fnsa 1
0.8107
Jurs Fnsa 2
-2.82623
Jurs Fnsa 3
-0.1664
Jurs Fpsa 1
0.18929
Jurs Fpsa 2
0.19572
Jurs Fpsa 3
0.01729
Jurs Pnsa 1
558.561
Jurs Pnsa 2
-1947.23
Jurs Pnsa 3
-114.642
Jurs Ppsa 1
130.424
Jurs Ppsa 3
11.9159
Jurs Wnsa 1
384.84
Jurs Wnsa 2
-1341.61
Jurs Wnsa 3
-78.9866
Jurs Wpsa 1
89.8603
Jurs Wpsa 3
8.20986
Num Pi Bonds
0
Admet Psa 2 D
142.753
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
6
Es Count Ss O
2
Es Count T Ch
0
Es Count Ts C
4
Es Sum Ss Ch2
0.446
Es Sum Ss Nh2
0
Es Sum Sss Ch
-9.602
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
8
Num H Donors
6
Admet Alog P98
0.318
Admet Ext Ppb
-12.9978
Drug Likeness
0.165
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
8
Num Fragments
1
Num Hydrogens
28
Num Ring Bonds
6
Organic Count
28
Rad Of Gyration
4.34482
Shadow Xyfrac
0.5571
Shadow Xzfrac
0.73646
Shadow Yzfrac
0.7437
Strain Energy
3.83
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
7
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
396.178
Molecular Sasa
641.32
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
19.4293
Shadow Ylength
11.357
Shadow Zlength
4.42505
Admet Bbb Level
4
Isomeric Smiles
C/C=C/C#CC#CC(C(/C=C/CCCO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
Molecular Savol
556.747
Molecule Weight
202.32396.48
Num Atom Classes
28
Num Bridge Bonds
0
Num H Acceptors
8
Num Repeat Units
0
Admet Ext Cyp2 D6
-7.2767
Admet Solubility
-0.346
Canonical Smiles
CC=CC#CC#CC(C(C=CCCCO)OC1C(C(C(C(O1)CO)O)O)O)O
Herb Alias Names
136085-37-5(2R,3R,4S,5S,6R)-2-[(4E,12E)-1,7-dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol129277-38-9CID 53486204DTXSID20704871CHEBI:228885MMMUDYVKKPDZHS-UPPVCQNNSA-N(2R,3R,4S,5S,6R)-2-(((4E,12E)-1,7-Dihydroxytetradeca-4,12-dien-8,10-diyn-6-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triols9488
Minimized Energy
49.51
Molecular Weight
396.180
Molecular Volume
340.94
Molecular Weight
396.43
Num Macro Chains
0
Molecular Formula
C20H28O8
Molecular Formula
C20H28O8
Molecular Formula
C20H28O8
Num Rotatable Bonds
8
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
28
Num Explicit Bonds
28
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
11
Molecular Polar Sasa
241.722
Num Bridge Head Atoms
0
Num Chain Assemblies
5
Num Meso Stereo Atoms
0
Molecular Solubility
-4.236
Admet Ext Hepatotoxic
-11.0678
Admet Unknown Alog P98
0
Molecular Surface Area
421.8
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
8
Molecular Polar Surface Area
139.84
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.376
Admet Ext Ppb Applicability#Md
13.0778
Fda Maximum Daily Dose (Fdamdd)
0.068
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.593
Admet Ext Ppb Applicability#Mdpvalue
0.004285
Molecular Fractional Polar Surface Area
0.331
Admet Ext Hepatotoxic Applicability#Md
10.6394
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018302
Quantitative Estimate Of Drug Likeness（Qed）
0.165