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Herb: 1Ingredient: 1Links: 1
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32975
- Core Entity Id
- 39845
- Source Entity Count
- 1
- Preferred Name
- Secologanoside dimethyl ester
- Name En
- Pubchem Id
- 14105070
- Smiles Canonical
- COC(=O)CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C
- Molecular Formula
- C18H26O11
- Molecular Weight
- 418.3950
- Inchikey
- MPCHHOVJEMEKKG-VPNMNMBESA-N
- Inchi
- InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
- Isomeric Smiles
- COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C
- Cas Id
- Ob Score
- Mol Logp
- -1.8024
- Num H Donors
- 4
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.2730
- Polar Surface Area
- 161.2100
- Molecular Volume
- 326.5300
- Alogp
- -1.5920
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Secologanoside dimethyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Secologanoside dimethyl ester
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Secologanoside dimethyl ester
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
集字木
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JI ZI MU
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Racemose Adina
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
74713-15-8
Role
alias
Source
HERB_v2
Preferred
No
Name
74713-15-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
AKOS032948725
Role
alias
Source
HERB_v2
Preferred
No
Name
AKOS032948725
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL3092673
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL3092673
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl secologanoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl secologanoside
Role
alias
Source
HERB_v2
Preferred
No
Name
FS-9009
Role
alias
Source
itcmdb_public
Preferred
No
Name
FS-9009
Role
alias
Source
HERB_v2
Preferred
No
Name
HY-N1277
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1277
Role
alias
Source
HERB_v2
Preferred
No
Name
Secoxyloganin methyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Secoxyloganinmethylester
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
HERB_v2
Preferred
No
Name
methyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Lonicera hypoglauca
Role
TCM_name2
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
集字木JI ZI MURacemose Adina74713-15-8AKOS032948725CHEMBL3092673Dimethyl secologanosideFS-9009HY-N1277Secoxyloganin methyl esterSecoxyloganinmethylestermethyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateLonicera hypoglauca
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN043582
Npass
NPC117596
Tcmid
19610
Pub Chem
14105070
Tcmbank
TCMBANKIN042143TCMBANKIN055160
Itcmdb Generated
ITX-INGREDIENT-3452ECF3C211
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.90024
Jx
2.11498
Jy
2.29988
Bic
0.76663
Cic
0.95773
Phi
8.57565
Sic
0.80285
Log D
-1.592
Sc 0
29
Sc 1
30
Sc 2
42
Alog P
-1.592
Chi 0
21.7148
Chi 1
13.7808
Chi 2
11.8491
In Ch I
InChI=1S/C18H26O11/c1-4-8-9(5-12(20)25-2)10(16(24)26-3)7-27-17(8)29-18-15(23)14(22)13(21)11(6-19)28-18/h4,7-9,11,13-15,17-19,21-23H,1,5-6H2,2-3H3/t8-,9+,11-,13-,14+,15-,17+,18+/m1/s1
Mol Wt
418.3950000000001
Pmi X
256.027
Energy
21.5
Sc 3 C
11
Sc 3 P
57
Smiles
C([H])([H])(O[H])[C@@]1([H])O[C@@]([H])(O[C@]([H])(OC([H])=C(C(OC([H])([H])[H])=O)[C@@]2([H])C([H])([H])C(OC([H])([H])[H])=O)[C@]2([H])C([H])=C([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
Zagreb
144
37 Flag
37
Chi 3 C
2.00997
Chi 3 P
10.6751
Chi V 0
16.0414
Chi V 1
8.87701
Chi V 2
6.6024
C Count
18
Kappa 1
25.2622
Kappa 2
11.5714
Kappa 3
5.82579
Mol Log P
-1.802399999999997
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
93.946
Chi 3 Ch
0
Dipole X
1.73848
Dipole Y
-10.8573
Dipole Z
-0.59183
Iac Mean
1.50274
In Ch Ikey
MPCHHOVJEMEKKG-VPNMNMBESA-N
Is Chiral
0
Tcm Name
集字木
Chi V 3 C
0.87842
Chi V 3 P
4.93169
Es Sum D O
23.904
Es Sum T N
0
E Adj Equ
402.749
E Adj Mag
536.955
Hba Count
7
Hbd Count
4
Iac Total
82.6509
Jurs Rasa
0.53351
Jurs Rncg
0.10128
Jurs Rncs
3.42942
Jurs Rpcg
0.16701
Jurs Rpcs
0.88742
Jurs Rpsa
0.46648
Jurs Sasa
581.728
Jurs Tasa
310.361
Jurs Tpsa
271.366
Num Atoms
29
Num Bonds
30
Num Rings
2
Shadow Xy
104.047
Shadow Xz
64.4904
Shadow Yz
41.1174
Shadow Nu
2.46083
Tcm Name2
JI ZI MU
V Adj Equ
311.942
V Adj Mag
354.413
Mol2 Path
/TCM_database/2007_3d_all/19625.mol2
Reference
4723
Chi V 3 Ch
0
Dipole Mag
11.0115
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
39.202
Es Sum Ss O
25.75
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.7362
Kappa 2 Am
10.4774
Kappa 3 Am
5.14686
Num Hdonors
4
Num Chains
10
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
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
3.683
Es Sum Dds N
0
Es Sum Ds Ch
2.478
Es Sum Dss C
-1.238
Es Sum S Ch3
2.38
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-40.7089
Jurs Dpsa 3
117.241
Jurs Fnsa 1
0.53498
Jurs Fnsa 2
-2.07867
Jurs Fnsa 3
-0.16707
Jurs Fpsa 1
0.46501
Jurs Fpsa 2
0.80919
Jurs Fpsa 3
0.03447
Jurs Pnsa 1
311.218
Jurs Pnsa 2
-1209.22
Jurs Pnsa 3
-97.1857
Jurs Ppsa 1
270.509
Jurs Ppsa 3
20.0551
Jurs Wnsa 1
181.044
Jurs Wnsa 2
-703.435
Jurs Wnsa 3
-56.5356
Jurs Wpsa 1
157.363
Jurs Wpsa 3
11.6666
Num Pi Bonds
0
Tcm Name En
Racemose Adina
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
162.514
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
4
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.829
Es Sum Ss Nh2
0
Es Sum Sss Ch
-10.167
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
4
Admet Alog P98
-1.592
Admet Ext Ppb
-16.4815
Drug Likeness
0.273
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
1
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
3
Es Count S Ch3
2
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
11
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
12
Organic Count
29
Rad Of Gyration
3.57212
Shadow Xyfrac
0.69462
Shadow Xzfrac
0.63789
Shadow Yzfrac
0.6755
Strain Energy
16.48
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
8
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
418.148
Molecular Sasa
601.64
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
15.773
Shadow Ylength
9.49657
Shadow Zlength
6.40959
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
COC(=O)C[C@H]1[C@H]([C@@H](OC=C1C(=O)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C
Molecular Savol
524.392
Num Atom Classes
29
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.88175
Admet Solubility
-0.484
Canonical Smiles
COC(=O)CC1C(C(OC=C1C(=O)OC)OC2C(C(C(C(O2)CO)O)O)O)C=C
Herb Alias Names
Secoxyloganin methyl ester74713-15-8Dimethyl secologanosidemethyl (2S,3R,4S)-3-ethenyl-4-(2-methoxy-2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylateSecoxyloganinmethylesterDimethyl secologanosideCHEMBL3092673HY-N1277AKOS032948725FS-9009
Minimized Energy
5.02
Molecular Volume
326.53
Molecular Weight
418.392
Num Macro Chains
0
Molecular Formula
C18H26O11
Molecular Formula
C18H26O11
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
29
Num Explicit Bonds
30
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
2
Num Rotatable Bonds
9
Molecular Polar Sasa
242.489
Num Bridge Head Atoms
0
Num Chain Assemblies
8
Num Meso Stereo Atoms
0
Molecular Solubility
-1.955
Admet Ext Hepatotoxic
-11.4555
Admet Unknown Alog P98
0
Molecular Surface Area
417.75
Num Explicit Hydrogens
0
Num H Donors Lipinski
4
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
161.21
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.403
Admet Ext Ppb Applicability#Md
13.802
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
14.9006
Admet Ext Ppb Applicability#Mdpvalue
0.000251
Molecular Fractional Polar Surface Area
0.385
Admet Ext Hepatotoxic Applicability#Md
11.5043
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000003
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.001104