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Herb: 6Ingredient: 1Target: 3Links: 9
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13415
- Core Entity Id
- 18080
- Source Entity Count
- 1
- Preferred Name
- Calceolarioside b
- Name En
- Pubchem Id
- 5273567
- Smiles Canonical
- O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
- Molecular Formula
- C23H26O11
- Molecular Weight
- 478.4500
- Inchikey
- LFKQVVDFNHDYNK-FOXCETOMSA-N
- Inchi
- InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
- Cas Id
- 105471-98-5
- Ob Score
- 1.5820
- Mol Logp
- 0.1323
- Num H Donors
- 7
- Num H Acceptors
- 11
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.1550
- Polar Surface Area
- 186.3600
- Molecular Volume
- 359.8000
- Alogp
- 1.3430
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Calceolarioside B
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Calceolarioside B
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Calceolarioside b
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Calceolarioside b
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
calceolarioside B
Role
preferred
Source
TCMBank
Preferred
Yes
Name
红藤
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Sargentodoxa cuneata
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
105471-98-5
Role
alias
Source
HERB_v2
Preferred
No
Name
105471-98-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68345
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:68345
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEMBL518414
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEMBL518414
Role
alias
Source
HERB_v2
Preferred
No
Name
CalceolariosideB
Role
alias
Source
HERB_v2
Preferred
No
Name
CalceolariosideB
Role
alias
Source
itcmdb_public
Preferred
No
Name
Calceorioside B
Role
alias
Source
HERB_v2
Preferred
No
Name
Calceorioside B
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70414938
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID70414938
Role
alias
Source
HERB_v2
Preferred
No
Name
Desrhamnosyl isoacteoside
Role
alias
Source
HERB_v2
Preferred
No
Name
Desrhamnosyl isoacteoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2.清热药(64-64)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000407
Role
alias
Source
TCMBank
Preferred
No
Name
AIDS224552
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000508
Role
alias
Source
TCMBank
Preferred
No
Name
[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
TCMBank
Preferred
No
Name
beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-
Role
alias
Source
TCMBank
Preferred
No
Name
desrhamnosyl isoacteoside
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dihydroxyphenethyl alcohol-6-O-caffeoyl-beta-D-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
车前子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Plantago asiatica
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Plantain herb
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红藤Sargentodoxa cuneata105471-98-5CHEBI:68345CHEMBL518414CalceolariosideBCalceorioside BDTXSID70414938Desrhamnosyl isoacteoside[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate2.清热药(64-64)heat-clearing medicinal3.清热解毒药(30-30)heat-clearing and detoxicating medicinal(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-2-tetrahydropyranyl]methyl esterACon1_000407AIDS224552MEGxp0_000508[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxy-tetrahydropyran-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]-3,4-dihydroxyphenethyl alcohol-6-O-caffeoyl-beta-D-glucoside车前子Plantago asiaticaPlantain herb
Cross References
Trusted external identifiers retained for this final record.
Cas
105471-98-5
Herb
HBIN019343HBIN023499
Npass
NPC287597
Tcmid
364055277
Tcmsp
MOL000142MOL000158
Sym Map
SMIT02808SMIT02816
Pub Chem
5273567
Tcmbank
TCMBANKIN036637TCMBANKIN058168TCMBANKIN001689
Etcm Ingredient
Calceolarioside B3,4-dihydroxyphenethyl alcohol-6-O-caffeoyl-beta-D-glucoside
Itcmdb Generated
ITX-INGREDIENT-6583C78B0BFAITX-INGREDIENT-65EC538D9CB4ITX-INGREDIENT-4D9682322C49ITX-INGREDIENT-FE21D2766D5B
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.80776
Jx
1.4402
Jy
1.53992
Bic
0.69746
Cic
1.27969
Phi
8.99103
Sic
0.74846
Log D
1.331
Sc 0
34
Sc 1
36
Sc 2
50
Type
Other ingredients,Metabolic ingredients
Alog P
1.343
Chi 0
24.8277
Chi 1
16.1508
Chi 2
14.7913
In Ch I
InChI=1S/C23H26O11/c24-14-4-1-12(9-16(14)26)3-6-19(28)33-11-18-20(29)21(30)22(31)23(34-18)32-8-7-13-2-5-15(25)17(27)10-13/h1-6,9-10,18,20-27,29-31H,7-8,11H2/b6-3+/t18-,20-,21+,22-,23-/m1/s1
Mol Wt
478.4500000000002
Pmi X
897.765
Cas Id
105471-98-5
Energy
30.26
Sc 3 C
12
Sc 3 P
62
Smiles
[C@]1([H])(OC([H])([H])C([H])([H])c2c([H])c([H])c(O[H])c(O[H])c2[H])O[C@]([H])(C([H])([H])OC(=O)\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Zagreb
172
37 Flag
37
Chi 3 C
2.55041
Chi 3 P
12.4501
Chi V 0
17.8904
Chi V 1
10.3436
Chi V 2
7.67008
C Count
23
Kappa 1
28.5694
Kappa 2
13.5168
Kappa 3
8.25806
Mol Log P
0.1322999999999991
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
116.461
Chi 3 Ch
0
Dipole X
3.06646
Dipole Y
-7.42973
Dipole Z
0.11174
Iac Mean
1.50177
In Ch Ikey
LFKQVVDFNHDYNK-FOXCETOMSA-N
Is Chiral
0
Ob Score
1.5821.58222776
Suppress
0
Tcm Name
红藤
Chi V 3 C
0.93036
Chi V 3 P
5.18237
Es Sum D O
11.985
Es Sum T N
0
E Adj Equ
508.154
E Adj Mag
664.386
Hba Count
4
Hbd Count
7
Iac Total
90.1063
Jurs Rasa
0.46695
Jurs Rncg
0.09253
Jurs Rncs
3.72791
Jurs Rpcg
0.19038
Jurs Rpcs
1.65536
Jurs Rpsa
0.53304
Jurs Sasa
728.276
Jurs Tasa
340.069
Jurs Tpsa
388.207
Num Atoms
34
Num Bonds
36
Num Rings
3
Shadow Xy
132.582
Shadow Xz
57.5788
Shadow Yz
47.4657
Shadow Nu
4.29782
Tcm Name2
Plantago asiatica
V Adj Equ
388.93
V Adj Mag
444.235
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/红藤/structure/calceolarioside B.mol2
Chi V 3 Ch
0
Dipole Mag
8.03844
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
68.067
Es Sum Ss O
15.971
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
26.0617
Kappa 2 Am
11.7297
Kappa 3 Am
6.9815
Num Hdonors
7
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
3
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
8.205
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.142
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
2.401
Es Sum Dss C
-0.798
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
-465.978
Jurs Dpsa 3
155.825
Jurs Fnsa 1
0.81991
Jurs Fnsa 2
-3.43337
Jurs Fnsa 3
-0.19533
Jurs Fpsa 1
0.18008
Jurs Fpsa 2
0.26997
Jurs Fpsa 3
0.01863
Jurs Pnsa 1
597.127
Jurs Pnsa 2
-2500.44
Jurs Pnsa 3
-142.253
Jurs Ppsa 1
131.149
Jurs Ppsa 3
13.572
Jurs Wnsa 1
434.873
Jurs Wnsa 2
-1821.01
Jurs Wnsa 3
-103.599
Jurs Wpsa 1
95.5124
Jurs Wpsa 3
9.88417
Num Pi Bonds
0
Tcm Name En
Sargentodoxa cuneata
Level1 Name
2.清热药(64-64)
Level2 Name
3.清热解毒药(30-30)
Admet Psa 2 D
189.799
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
7
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
-0.139
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.221
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
7
Admet Alog P98
1.343
Admet Ext Ppb
-12.2402
Drug Likeness
0.155
Es Count Aa Ch
6
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
6
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
1
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
11
Num Fragments
1
Num Hydrogens
26
Num Ring Bonds
18
Organic Count
34
Rad Of Gyration
4.79978
Shadow Xyfrac
0.496
Shadow Xzfrac
0.76931
Shadow Yzfrac
0.76317
Strain Energy
34.4
Es Count Ss Ch2
3
Es Count Ss Nh2
0
Es Count Sss Ch
5
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
478.148
Molecular Sasa
683.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
17.9351
Shadow Ylength
14.9039
Shadow Zlength
4.17307
Level1 Name En
heat-clearing medicinal
Level2 Name En
heat-clearing and detoxicating medicinal
Admet Bbb Level
4
Isomeric Smiles
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O)O)O)O
Molecular Savol
602.758
Molecule Weight
478.49
Num Atom Classes
34
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-8.99003
Admet Solubility
-3.187
Canonical Smiles
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O)O)O
Herb Alias Names
105471-98-5Desrhamnosyl isoacteoside[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateCHEMBL518414CHEBI:68345DTXSID70414938Calceorioside BCalceolariosideBCalceolarioside-B
Minimized Energy
-4.14
Molecular Weight
478.150
Molecular Volume
359.8
Molecular Weight
478.446
Num Macro Chains
0
Molecular Formula
C23H26O11
Molecular Formula
C23H26O11
Molecular Formula
C23H26O11
Num Rotatable Bonds
8
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
34
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
9
Molecular Polar Sasa
310.094
Num Bridge Head Atoms
0
Num Chain Assemblies
9
Num Meso Stereo Atoms
0
Molecular Solubility
-2.99
Admet Ext Hepatotoxic
-11.7712
Admet Unknown Alog P98
0
Molecular Surface Area
458.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
7
Num Pseudo Stereo Atoms
0
Admet Absorption Level
3
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
11
Molecular Polar Surface Area
186.36
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.453
Admet Ext Ppb Applicability#Md
14.1674
Fda Maximum Daily Dose (Fdamdd)
0.021
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
15.0292
Admet Ext Ppb Applicability#Mdpvalue
4.8e-05
Molecular Fractional Polar Surface Area
0.406
Admet Ext Hepatotoxic Applicability#Md
11.9126
Admet Ext Cyp2 D6 Applicability#Mdpvalue
2e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.00023
Quantitative Estimate Of Drug Likeness（Qed）
0.155