Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 30159
- Core Entity Id
- 36708
- Source Entity Count
- 1
- Preferred Name
- Plantamajoside
- Name En
- Pubchem Id
- 5281788
- Smiles Canonical
- c1([H])c(C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(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@@]2([H])O[H])c([H])c(O[H])c(O[H])c1[H]
- Molecular Formula
- C29H36O16
- Molecular Weight
- 640.5910
- Inchikey
- KFEFLPDKISUVNR-QJEHNBJNSA-N
- Inchi
- InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
- Isomeric Smiles
- C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
- Cas Id
- 104777-68-6
- Ob Score
- 3.3240
- Mol Logp
- -2.0435
- Num H Donors
- 10
- Num H Acceptors
- 16
- Num Rotatable Bonds
- 11
- Drug Likeness
- 0.0720
- Polar Surface Area
- 266.0000
- Molecular Volume
- 391.0000
- Alogp
- 0.0000
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Plantamajoside
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Plantamajoside
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Plantamajoside
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Plantamajoside
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
plantamajoside
Role
preferred
Source
TCMBank
Preferred
Yes
Name
plantamajoside
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
Name
(2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate
Role
alias
Source
HERB_v2
Preferred
No
Name
104777-68-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
104777-68-6
Role
alias
Source
HERB_v2
Preferred
No
Name
AC1NQZ35
Role
alias
Source
itcmdb_public
Preferred
No
Name
AC1NQZ35
Role
alias
Source
HERB_v2
Preferred
No
Name
C10485
Role
alias
Source
HERB_v2
Preferred
No
Name
C10485
Role
alias
Source
itcmdb_public
Preferred
No
Name
Purpureasid-A
Role
alias
Source
HERB_v2
Preferred
No
Name
Purpureasid-A
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Role
alias
Source
HERB_v2
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
2.利水通淋药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and strangury-relieving medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
大车前;车前;干地黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA CHE QIAN;CHE QIAN;GAN DI HUANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Rippleseed Plantain ;Asiatic PIantain;Adhesive Rehmannia Dried Root
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
车前子Plantago asiaticaPlantain herb(2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate104777-68-6AC1NQZ35C10485Purpureasid-A[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate4.利水渗湿药(27-27)dampness-resolving medicinal2.利水通淋药(11-11)water-draining and strangury-relieving medicinal大车前;车前;干地黄DA CHE QIAN;CHE QIAN;GAN DI HUANGRippleseed Plantain ;Asiatic PIantain;Adhesive Rehmannia Dried Root
Cross References
Trusted external identifiers retained for this final record.
Cas
104777-68-6
Herb
HBIN040178
Npass
NPC35880
Tcmsp
MOL007782
Sym Map
SMIT09157
Pub Chem
5281788
Tcmbank
TCMBANKIN045006TCMBANKIN051266
Etcm Ingredient
plantamajoside
Itcmdb Generated
ITX-INGREDIENT-DB295A7286DEITX-INGREDIENT-1D4A622051E1
Attributes
Merged source attributes and domain-specific metadata.
Type
Blood ingredients,Other ingredients
Alog P
0
In Ch I
InChI=1S/C29H36O16/c30-11-19-22(37)23(38)24(39)29(42-19)45-27-25(40)28(41-8-7-14-2-5-16(33)18(35)10-14)43-20(12-31)26(27)44-21(36)6-3-13-1-4-15(32)17(34)9-13/h1-6,9-10,19-20,22-35,37-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23+,24-,25-,26-,27-,28-,29+/m1/s1
Mol Wt
640.5910000000006
Cas Id
104777-68-6
Smiles
c1([H])c(C([H])([H])C([H])([H])O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(OC(\C([H])=C([H])\c3c([H])c([H])c(O[H])c(O[H])c3[H])=O)[C@]([H])(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@@]2([H])O[H])c([H])c(O[H])c(O[H])c1[H]
37 Flag
37
C Count
29
Mol Log P
-2.0435
N Count
0
O Count
16
P Count
0
S Count
0
Version
v1,v2
In Ch Ikey
KFEFLPDKISUVNR-QJEHNBJNSA-N
Ob Score
3.3243.3244438343.324444
Suppress
0
Tcm Name
车前子
Tcm Name2
Plantago asiatica
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/plantamajoside.mol2
Reference
2, 658, 900
Num Hdonors
10
Tcm Name En
Plantain herb
Level1 Name
4.利水渗湿药(27-27)
Level2 Name
2.利水通淋药(11-11)
Num H Donors
10
Drug Likeness
0.072
Num Hacceptors
16
Level1 Name En
dampness-resolving medicinal
Level2 Name En
water-draining and strangury-relieving medicinal
Isomeric Smiles
C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Molecule Weight
640.65
Num H Acceptors
16
Canonical Smiles
C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
Herb Alias Names
104777-68-6C10485[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate(2R,3R,4R,5R,6R)-6-(3,4-dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate(E)-(2R,3R,4R,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-5-hydroxy-2-(hydroxymethyl)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-3-yl 3-(3,4-dihydroxyphenyl)acrylate[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateAC1NQZ35Purpureasid-A((2R,3R,4R,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-2-(hydroxymethyl)-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-tetrahydropyran-3-yl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Molecular Weight
640.200
Molecular Volume
391
Molecular Weight
641
Molecule Formula
C29H36O16
Molecular Formula
C29H36O16
Molecular Formula
C29H36O16
Molecular Formula
C29H36O16
Num Rotatable Bonds
11
Num Rotatable Bonds
12
Molecular Polar Surface Area
266
Fda Maximum Daily Dose (Fdamdd)
0.002
Quantitative Estimate Of Drug Likeness（Qed）
0.072