ITCMDBv1
IngredientID 21539

Homoplantaginin

C22H22O11

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Herb: 11Ingredient: 1Target: 9Links: 20
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
21539
Core Entity Id
27127
Source Entity Count
1
Preferred Name
Homoplantaginin
Name En
Pubchem Id
44258433
Smiles Canonical
COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
Molecular Formula
C22H22O11
Molecular Weight
462.4070
Inchikey
GCLAFEGUXXHIFT-IWLDQSELSA-N
Inchi
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O
Cas Id
17680-84-1
Ob Score
8.5660
Mol Logp
0.0585
Num H Donors
6
Num H Acceptors
11
Num Rotatable Bonds
5
Drug Likeness
0.3020
Polar Surface Area
175.3600
Molecular Volume
337.8500
Alogp
0.4640

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Hispidulin 7-Glucoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hispidulin 7-glucoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hispidulin 7-glucoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Hispidulin 7-glucoside
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Homoplantagin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Homoplantaginin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Homoplantaginin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Homoplantaginin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
hispidulin 7-glucoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
homoplantaginin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
homoplantaginin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
旋覆花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
车前子
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Inula Britannica
Role
TCM_name2
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
Name
XUAN FU HUA
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(-)-Homoplantaginin
Role
alias
Source
itcmdb_public
Preferred
No
Name
(-)-Homoplantaginin
Role
alias
Source
HERB_v2
Preferred
No
Name
17680-84-1
Role
alias
Source
TCMBank
Preferred
No
Name
17680-84-1
Role
alias
Source
HERB_v2
Preferred
No
Name
17680-84-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
396COT90TD
Role
alias
Source
HERB_v2
Preferred
No
Name
396COT90TD
Role
alias
Source
itcmdb_public
Preferred
No
Name
396COT90TD
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
itcmdb_public
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
HERB_v2
Preferred
No
Name
4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-
Role
alias
Source
TCMBank
Preferred
No
Name
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Role
alias
Source
TCMBank
Preferred
No
Name
6-Methoxyapigenin 7-O-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
6-Methoxyapigenin 7-O-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
6-Methoxyapigenin 7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
8149AH
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSWCN
Role
alias
Source
TCMBank
Preferred
No
Name
ACon1_000166
Role
alias
Source
TCMBank
Preferred
No
Name
AK322107
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS027326570
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM50046962
Role
alias
Source
TCMBank
Preferred
No
Name
BRD-K01859934-001-01-2
Role
alias
Source
TCMBank
Preferred
No
Name
C17762
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL480657
Role
alias
Source
TCMBank
Preferred
No
Name
CS-6501
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID20415733
Role
alias
Source
TCMBank
Preferred
No
Name
Dinatin 7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dinatin 7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Dinatin 7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
FT-0697838
Role
alias
Source
TCMBank
Preferred
No
Name
HISPIDULOSIDE
Role
alias
Source
HERB_v2
Preferred
No
Name
HISPIDULOSIDE
Role
alias
Source
TCMBank
Preferred
No
Name
HISPIDULOSIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
HY-N1949
Role
alias
Source
TCMBank
Preferred
No
Name
Hispidulin 7-O-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
Hispidulin 7-beta-D-glucopyranoside
Role
alias
Source
TCMBank
Preferred
No
Name
Hispidulin 7-glucoside
Role
alias
Source
TCMBank
Preferred
No
Name
KS-00001FKM
Role
alias
Source
TCMBank
Preferred
No
Name
LMPK12111119
Role
alias
Source
HERB_v2
Preferred
No
Name
LMPK12111119
Role
alias
Source
itcmdb_public
Preferred
No
Name
MCULE-2129713652
Role
alias
Source
TCMBank
Preferred
No
Name
MEGxp0_000164
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-740-342
Role
alias
Source
TCMBank
Preferred
No
Name
N1931
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00180817-01
Role
alias
Source
TCMBank
Preferred
No
Name
NP-000427
Role
alias
Source
TCMBank
Preferred
No
Name
Tectoridin, analytical standard
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-396COT90TD
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-396COT90TD
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-396COT90TD
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC31155527
Role
alias
Source
TCMBank
Preferred
No
Name
hispidulin-7-glucoside
Role
alias
Source
HERB_v2
Preferred
No
Name
hispidulin-7-glucoside
Role
alias
Source
itcmdb_public
Preferred
No
Name
homoplantaginin
Role
alias
Source
TCMBank
Preferred
No
Name
homoplataginin
Role
alias
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
9.化痰止咳平喘药(34-34)
Role
level1_name
Source
TCMBank
Preferred
No
Name
cough-suppressing and panting-calming medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.温化寒痰药(8-8)
Role
level2_name
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
cold-phlegm resolving and warming medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
荔枝草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
LI ZHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Sage
Role
TCM_name_en
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

Hispidulin 7-GlucosideHomoplantagin旋覆花车前子Inula BritannicaPlantago asiaticaPlantain herbXUAN FU HUA(-)-Homoplantaginin17680-84-1396COT90TD4H-1-Benzopyran-4-one, 7-(beta-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4H-1-Benzopyran-4-one,7-(b-D-glucopyranosyloxy)-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one6-Methoxyapigenin 7-O-glucoside8149AHAC1NSWCNACon1_000166AK322107AKOS027326570BDBM50046962BRD-K01859934-001-01-2C17762CHEMBL480657CS-6501DTXSID20415733Dinatin 7-glucosideFT-0697838HISPIDULOSIDEHY-N1949Hispidulin 7-O-glucosideHispidulin 7-beta-D-glucopyranosideKS-00001FKMLMPK12111119MCULE-2129713652MEGxp0_000164MolPort-001-740-342N1931NCGC00180817-01NP-000427Tectoridin, analytical standardUNII-396COT90TDZINC31155527hispidulin-7-glucosidehomoplataginin4.利水渗湿药(27-27)9.化痰止咳平喘药(34-34)cough-suppressing and panting-calming medicinaldampness-resolving medicinal1.温化寒痰药(8-8)2.利水通淋药(11-11)cold-phlegm resolving and warming medicinalwater-draining and strangury-relieving medicinal荔枝草LI ZHI CAOCommon Sage

Cross References

Trusted external identifiers retained for this final record.

Cas
17680-84-1
Herb
HBIN029433HBIN029507HBIN029508HBIN029509
Npass
NPC105025
Tcmid
29641332469616
Tcmsp
MOL006429MOL007803
Sym Map
SMIT00717SMIT08045
Tcm Id
10321228843690
Pub Chem
442584335318083
Tcmbank
TCMBANKIN032346TCMBANKIN044308TCMBANKIN061540TCMBANKIN056096
Etcm Ingredient
Hispidulin 7-glucosidehispidulin,7-glucosidehomoplantaginin
Itcmdb Generated
ITX-INGREDIENT-05E740F3EA15ITX-INGREDIENT-0643D8371FB1ITX-INGREDIENT-1CB8CA7F395FITX-INGREDIENT-B557CB5B994CITX-INGREDIENT-D330E7071C1FITX-INGREDIENT-F9EFECBFC077ITX-INGREDIENT-6AFBD77FADB0

Attributes

Merged source attributes and domain-specific metadata.

Ic
4.27137
Jx
1.60685
Jy
1.71883
Bic
0.78238
Cic
0.77302
Phi
6.69852
Sic
0.84675
Log D
0.028
Sc 0
33
Sc 1
36
Sc 2
53
Type
Other ingredients
Alog P
0.464
Chi 0
23.8611
Chi 1
15.7436
Chi 2
14.4703
In Ch I
InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15-,17-,19+,20-,22-/m1/s1InChI=1S/C22H22O11/c1-30-21-14(32-22-20(29)19(28)17(26)15(8-23)33-22)7-13-16(18(21)27)11(25)6-12(31-13)9-2-4-10(24)5-3-9/h2-7,15,17,19-20,22-24,26-29H,8H2,1H3/t15?,17-,19+,20?,22-/m1/s1
Mol Wt
462.4070000000001
Pmi X
243.33490.479
Cas Id
17680-84-1
Energy
45.4271.8
Sc 3 C
14
Sc 3 P
74
Smiles
C([H])([H])([H])Oc1c(O[H])c(C(C([H])=C(c2c([H])c([H])c(O[H])c([H])c2[H])O3)=O)c3c([H])c1O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H]C1(c2c([H])c([H])c(O[H])c([H])c2[H])=C([H])C(c3c(O1)c([H])c(O[C@@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])c(OC([H])([H])[H])c3O[H])=OCOC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Zagreb
178
37 Flag
37
Chi 3 C
2.54137
Chi 3 P
13.0547
Chi V 0
17.2825
Chi V 1
9.89166
Chi V 2
7.46659
C Count
22
Kappa 1
26.0741
Kappa 2
10.9477
Kappa 3
5.25931
Mol Log P
0.05849999999999944
N Count
0
O Count
11
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
111.023
Chi 3 Ch
0
Dipole X
5.092886.70044
Dipole Y
-0.3903-1.63605
Dipole Z
-0.260941.04052
Iac Mean
1.52192
In Ch Ikey
GCLAFEGUXXHIFT-IWLDQSELSA-NGCLAFEGUXXHIFT-PHBXNUNNSA-N
Is Chiral
0
Ob Score
8.5668.5662747588.566275
Suppress
0
Tcm Name
旋覆花车前子
Chi V 3 C
0.97298
Chi V 3 P
5.36027
Es Sum D O
12.723
Es Sum T N
0
E Adj Equ
529.358
E Adj Mag
713.16
Hba Count
5
Hbd Count
6
Iac Total
83.706
Jurs Rasa
0.512280.51255
Jurs Rncg
0.09772
Jurs Rncs
3.224964.02073
Jurs Rpcg
0.11282
Jurs Rpcs
0.762980.79023
Jurs Rpsa
0.487440.48771
Jurs Sasa
622.95626.113
Jurs Tasa
319.298320.747
Jurs Tpsa
303.652305.367
Num Atoms
33
Num Bonds
36
Num Rings
4
Shadow Xy
121.793123.934
Shadow Xz
54.613963.1002
Shadow Yz
31.860537.5602
Shadow Nu
3.68234.3381
Tcm Name2
Inula BritannicaPlantago asiatica
V Adj Equ
382.52
V Adj Mag
444.235
Mol2 Path
/TCM_database/4.利水渗湿药(27-27)/2.利水通淋药(11-11)/车前子/Plantago asiatica/Structure/homoplantaginin.mol2/TCM_database/9.化痰止咳平喘药(34-34)/1.温化寒痰药(8-8)/旋覆花/Inula Britannica/structure/hispidulin 7-glucoside.mol2
Reference
6658660
Chi V 3 Ch
0
Dipole Mag
5.212726.90222
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
59.667
Es Sum Ss O
21.863
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
23.6029
Kappa 2 Am
9.36542
Kappa 3 Am
4.34675
Num Hdonors
6
Num Chains
10
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
4
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
7.139
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
-0.792
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
1.172
Es Sum Dss C
-0.426
Es Sum S Ch3
1.215
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-193.999-206.824
Jurs Dpsa 3
130.364130.795
Jurs Fnsa 1
0.655710.66516
Jurs Fnsa 2
-2.64066-2.67874
Jurs Fnsa 3
-0.18322-0.18361
Jurs Fpsa 1
0.334830.34428
Jurs Fpsa 2
0.573940.59015
Jurs Fpsa 3
0.02460.02674
Jurs Pnsa 1
408.475416.469
Jurs Pnsa 2
-1645-1677.19
Jurs Pnsa 3
-114.133-114.958
Jurs Ppsa 1
209.645214.475
Jurs Ppsa 3
15.406216.662
Jurs Wnsa 1
254.459260.757
Jurs Wnsa 2
-1024.75-1050.11
Jurs Wnsa 3
-71.0994-71.9765
Jurs Wpsa 1
131.261133.607
Jurs Wpsa 3
10.37969.64604
Num Pi Bonds
0
Tcm Name En
Plantain herbXUAN FU HUA
Level1 Name
4.利水渗湿药(27-27)9.化痰止咳平喘药(34-34)
Level2 Name
1.温化寒痰药(8-8)2.利水通淋药(11-11)
Admet Psa 2 D
177.914
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
-0.657
Es Sum Ss Nh2
0
Es Sum Sss Ch
-7.742
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
11
Num H Donors
6
Admet Alog P98
0.464
Admet Ext Ppb
-16.0919
Drug Likeness
0.302
Es Count Aa Ch
5
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
7
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
2
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
11
Num Fragments
1
Num Hydrogens
22
Num Ring Bonds
23
Organic Count
33
Rad Of Gyration
3.815164.23266
Shadow Xyfrac
0.627310.63854
Shadow Xzfrac
0.69260.70179
Shadow Yzfrac
0.700070.72463
Strain Energy
42.3248.08
Es Count Ss Ch2
1
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
462.116
Molecular Sasa
633.845
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
16.928119.8802
Shadow Ylength
11.67079.59422
Shadow Zlength
4.582694.59714
Level1 Name En
cough-suppressing and panting-calming medicinaldampness-resolving medicinal
Level2 Name En
cold-phlegm resolving and warming medicinalwater-draining and strangury-relieving medicinal
Admet Bbb Level
4
Isomeric Smiles
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)OCOC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Molecular Savol
560.587
Molecule Weight
462.44
Num Atom Classes
31
Num Bridge Bonds
0
Num H Acceptors
11
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.93637
Admet Solubility
-3.246
Canonical Smiles
COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
Herb Alias Names
LMPK12111119
Minimized Energy
23.723.1
Molecular Weight
462.120
Molecular Volume
337.85352.94
Molecular Weight
462.403
Molecule Formula
C22H22O11
Num Macro Chains
0
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Molecular Formula
C22H22O11
Num Rotatable Bonds
5
Num Aromatic Bonds
12
Num Aromatic Rings
2
Num Explicit Atoms
33
Num Explicit Bonds
36
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
3
Num Rotatable Bonds
5
Molecular Polar Sasa
280.623
Num Bridge Head Atoms
0
Num Chain Assemblies
10
Num Meso Stereo Atoms
0
Molecular Solubility
-2.192
Admet Ext Hepatotoxic
-2.9975
Admet Unknown Alog P98
0
Molecular Surface Area
425.99
Num Explicit Hydrogens
0
Num H Donors Lipinski
6
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
175.36175.37
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.442
Admet Ext Ppb Applicability#Md
13.247613.2477
Fda Maximum Daily Dose (Fdamdd)
0.0050.0060.009
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
14.615
Admet Ext Ppb Applicability#Mdpvalue
0.0023220.002323
Molecular Fractional Polar Surface Area
0.411
Admet Ext Hepatotoxic Applicability#Md
10.6278
Admet Ext Cyp2 D6 Applicability#Mdpvalue
6e-06
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.018907
Quantitative Estimate Of Drug Likeness（Qed）
0.302