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Herb: 12Ingredient: 1Reference: 2Target: 12Links: 26
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35270
- Core Entity Id
- 42388
- Source Entity Count
- 1
- Preferred Name
- Tiliroside
- Name En
- Pubchem Id
- 5320686
- Smiles Canonical
- C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
- Molecular Formula
- C30H26O13
- Molecular Weight
- 594.5250
- Inchikey
- DVGGLGXQSFURLP-VWMSDXGPSA-N
- Inchi
- InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
- Isomeric Smiles
- C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
- Cas Id
- 20316-62-5
- Ob Score
- 1.9380
- Mol Logp
- 1.7254
- Num H Donors
- 7
- Num H Acceptors
- 13
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.1200
- Polar Surface Area
- 192.4400
- Molecular Volume
- 424.2900
- Alogp
- 2.7850
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Tiliroside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Tiliroside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Tiliroside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Tiliroside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
芫花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YUAN HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Lilac Daphne
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
15M04TXR9M
Role
alias
Source
itcmdb_public
Preferred
No
Name
15M04TXR9M
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Role
alias
Source
HERB_v2
Preferred
No
Name
20316-62-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
20316-62-5
Role
alias
Source
HERB_v2
Preferred
No
Name
22153-44-2
Role
alias
Source
itcmdb_public
Preferred
No
Name
22153-44-2
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:80944
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:80944
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL266564
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL266564
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trans-Tiliroside
Role
alias
Source
HERB_v2
Preferred
No
Name
Trans-Tiliroside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tribuloside
Role
alias
Source
HERB_v2
Preferred
No
Name
Tribuloside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
芫花YUAN HUALilac Daphne15M04TXR9M2-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one20316-62-522153-44-2CHEBI:80944CHEMBL266564Trans-TilirosideTribuloside[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Cross References
Trusted external identifiers retained for this final record.
Cas
20316-62-5
Hit
C0449
Herb
HBIN046423
Npass
NPC19240
Tcmid
213763880239960
Tcmsp
MOL012788
Sym Map
SMIT13519SMIT17946
Tcm Id
20796
Pub Chem
5320686
Tcmbank
TCMBANKIN044946
Itcmdb Generated
ITX-INGREDIENT-C1BBD52D0BFA
Attributes
Merged source attributes and domain-specific metadata.
Ic
4.23148
Jx
1.29101
Jy
1.37121
Bic
0.71931
Cic
1.16083
Phi
8.81748
Sic
0.78472
Log D
2.343
Sc 0
42
Sc 1
46
Sc 2
66
Alog P
2.785
Chi 0
29.9655
Chi 1
20.0834
Chi 2
18.8892
In Ch I
InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
Mol Wt
594.5250000000005
Pmi X
701.488
Cas Id
20316-62-5
Energy
58.21
Sc 3 C
16
Sc 3 P
86
Zagreb
224
37 Flag
37
Chi 3 C
3.30253
Chi 3 P
15.5821
Chi V 0
21.7846
Chi V 1
12.7309
Chi V 2
9.56722
C Count
30
Kappa 1
33.3658
Kappa 2
15.0597
Kappa 3
8.43699
Mol Log P
1.725400000000002
N Count
0
O Count
13
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
146.405
Chi 3 Ch
0
Dipole X
6.02378
Dipole Y
5.22575
Dipole Z
0.24637
Iac Mean
1.49279
In Ch Ikey
DVGGLGXQSFURLP-VWMSDXGPSA-N
Is Chiral
0
Ob Score
1.9381.938375893
Suppress
1
Tcm Name
芫花
Chi V 3 C
1.15522
Chi V 3 P
6.50162
Es Sum D O
25.745
Es Sum T N
0
E Adj Equ
712.729
E Adj Mag
929.86
Hba Count
6
Hbd Count
6
Iac Total
101.51
Jurs Rasa
0.56269
Jurs Rncg
0.08793
Jurs Rncs
4.05154
Jurs Rpcg
0.15123
Jurs Rpcs
1.31494
Jurs Rpsa
0.4373
Jurs Sasa
809.102
Jurs Tasa
455.277
Jurs Tpsa
353.825
Num Atoms
42
Num Bonds
46
Num Rings
5
Shadow Xy
159.145
Shadow Xz
77.0922
Shadow Yz
47.048
Shadow Nu
5.63631
Tcm Name2
YUAN HUA
V Adj Equ
521.224
V Adj Mag
600.168
Mol2 Path
/TCM_database/2007_3d_all/21392.mol2
Reference
6, 784, 1521, 2522, 4415, 4778, 5034, 5535
Chi V 3 Ch
0
Dipole Mag
7.97841
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
60.421
Es Sum Ss O
22.557
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
29.5682
Kappa 2 Am
12.5247
Kappa 3 Am
6.77825
Num Hdonors
7
Num Chains
11
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
5
Num Rings7
0
Num Rings8
0
Es Count D O
2
Es Count T N
0
Es Sum Aa Ch
13.705
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.509
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.648
Es Sum Dss C
-2.237
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-464.203
Jurs Dpsa 3
144.022
Jurs Fnsa 1
0.78686
Jurs Fnsa 2
-3.49061
Jurs Fnsa 3
-0.15889
Jurs Fpsa 1
0.21313
Jurs Fpsa 2
0.40225
Jurs Fpsa 3
0.01912
Jurs Pnsa 1
636.652
Jurs Pnsa 2
-2824.25
Jurs Pnsa 3
-128.551
Jurs Ppsa 1
172.45
Jurs Ppsa 3
15.4715
Jurs Wnsa 1
515.117
Jurs Wnsa 2
-2285.11
Jurs Wnsa 3
-104.011
Jurs Wpsa 1
139.529
Jurs Wpsa 3
12.518
Num Pi Bonds
0
Tcm Name En
Lilac Daphne
Admet Psa 2 D
195.214
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
4
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.438
Es Sum Ss Nh2
0
Es Sum Sss Ch
-5.564
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
12
Num H Donors
6
Admet Alog P98
2.785
Admet Ext Ppb
-5.05977
Drug Likeness
0.12
Es Count Aa Ch
10
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
8
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
4
Es Count S Ch3
0
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
13
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
29
Organic Count
42
Rad Of Gyration
6.53376
Shadow Xyfrac
0.44384
Shadow Xzfrac
0.73323
Shadow Yzfrac
0.73955
Strain Energy
53.66
Es Count Ss Ch2
2
Es Count Ss Nh2
0
Es Count Sss Ch
4
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
578.142
Molecular Sasa
783.598
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
24.3434
Shadow Ylength
14.7293
Shadow Zlength
4.31902
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Molecular Savol
696.563
Molecule Weight
594.56
Num Atom Classes
38
Num Bridge Bonds
0
Num H Acceptors
12
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.51168
Admet Solubility
-4.786
Canonical Smiles
C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
Herb Alias Names
20316-62-5TribulosideTrans-Tiliroside22153-44-215M04TXR9MCHEMBL266564[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoateCHEBI:809442-Propenoic acid, 3-(4-hydroxyphenyl)-, 6'-ester with 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
Minimized Energy
4.55
Molecular Volume
424.29
Molecular Weight
578.52
Num Macro Chains
0
Molecular Formula
C30H26O13
Num Rotatable Bonds
7
Num Aromatic Bonds
18
Num Aromatic Rings
3
Num Explicit Atoms
42
Num Explicit Bonds
46
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
13519.0
Num Macro Residues
0
Num Ring Assemblies
4
Num Rotatable Bonds
8
Molecular Polar Sasa
307.462
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-4.632
Admet Ext Hepatotoxic
-2.34456
Admet Unknown Alog P98
0
Molecular Surface Area
530.66
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
2
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
12
Molecular Polar Surface Area
192.44
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.392
Admet Ext Ppb Applicability#Md
15.1159
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.2574
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.362
Admet Ext Hepatotoxic Applicability#Md
10.7493
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000165
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.01334