IngredientID 30156

Plantainoside d

C29H36O16

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Herb: 5Ingredient: 1Target: 2Links: 7

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 30156
Core Entity Id: 36704
Source Entity Count: 1
Preferred Name: Plantainoside d
Name En
Pubchem Id: 9986606
Smiles Canonical: C([H])([H])(O[H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])O[C@]([H])(C([H])([H])OC(\C([H])=C([H])\c4c([H])c([H])c(O[H])c(O[H] )c4[H])=O)[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]
Molecular Formula: C29H36O16
Molecular Weight: 640.5910
Inchikey: CBZYUWGJNYOKHT-ZKDZFUIGSA-N
Inchi: InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,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)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
Cas Id: 147331-98-4
Ob Score: 1.5820
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: 397.0000
Alogp: 0.0000

Names

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

Name

Plantainoside D_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Plantainoside D

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Plantainoside D

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Plantainoside D_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Plantainoside d

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Plantainoside d

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Plantainoside d_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Plantainoside d_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

plantainoside D

Role

preferred

Source

TCMBank

Preferred

Yes

Name

plantainoside D_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

车前子

Role

TCM_name

Source

TCMBank

Preferred

Name

Plantago asiatica

Role

TCM_name2

Source

TCMBank

Preferred

Name

Plantain herb

Role

TCM_name_en

Source

TCMBank

Preferred

Name

((2R,3R,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

147331-98-4

Role

alias

Source

HERB_v2

Preferred

Name

147331-98-4

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydroxyphenethyl 3-O-beta-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

3,4-Dihydroxyphenethyl 3-O-beta-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

AC-34089

Role

alias

Source

HERB_v2

Preferred

Name

AC-34089

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50269518

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50269518

Role

alias

Source

itcmdb_public

Preferred

Name

CHEMBL452413

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL452413

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N5063

Role

alias

Source

HERB_v2

Preferred

Name

HY-N5063

Role

alias

Source

itcmdb_public

Preferred

Name

XFA33198

Role

alias

Source

itcmdb_public

Preferred

Name

XFA33198

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

plantainoside d

Role

alias

Source

TCMBank

Preferred

Name

4.利水渗湿药(27-27)

Role

level1_name

Source

TCMBank

Preferred

Name

dampness-resolving medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.利水通淋药(11-11)

Role

level2_name

Source

TCMBank

Preferred

Name

water-draining and strangury-relieving medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Plantainoside D_Qt车前子Plantago asiaticaPlantain herb((2R,3R,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate147331-98-43,4-Dihydroxyphenethyl 3-O-beta-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranosideAC-34089BDBM50269518CHEMBL452413HY-N5063XFA33198[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (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

Cross References

Trusted external identifiers retained for this final record.

Cas

147331-98-4

Herb

HBIN040174HBIN040175

Npass

NPC205195

Tcmid

17496

Tcmsp

MOL007810MOL007814MOL007815

Sym Map

SMIT09177SMIT09180SMIT09181

Tcm Id

1581

Pub Chem

9986606

Tcmbank

TCMBANKIN023539TCMBANKIN040309

Etcm Ingredient

Plantainoside D

Itcmdb Generated

ITX-INGREDIENT-B0B5F2FCEB32

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(43-19)45-27-23(37)20(12-42-21(35)6-3-13-1-4-15(31)17(33)9-13)44-28(26(27)40)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29+/m1/s1

Mol Wt

640.5910000000006

Cas Id

147331-98-4

Smiles

C([H])([H])(O[H])[C@]1([H])O[C@]([H])(O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])O[C@]([H])(C([H])([H])OC(\C([H])=C([H])\c4c([H])c([H])c(O[H])c(O[H] )c4[H])=O)[C@]2([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

37 Flag

C Count

Mol Log P

-2.0435

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

CBZYUWGJNYOKHT-ZKDZFUIGSA-N

Ob Score

1.5821.582227761.5822283.3943.3942043.394204462

Suppress

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/plantainoside D.mol2

Reference

1127, 3265, 3266, 4289, 5020

Num Hdonors

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

Drug Likeness

0.072

Num Hacceptors

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)COC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O

Molecule Weight

478.49640.65

Num H Acceptors

Canonical Smiles

C1=CC(=C(C=C1CCOC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O

Herb Alias Names

147331-98-4CHEMBL452413[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate((2R,3R,4S,5R,6R)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-3,5-dihydroxy-4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate3,4-Dihydroxyphenethyl 3-O-beta-D-glucopyranosyl-6-O-(3,4-dihydroxycinnamoyl)-beta-D-glucopyranosideHY-N5063XFA33198BDBM50269518AC-34089

Molecular Weight

640.200

Molecular Volume

397

Molecular Weight

640.59641

Molecular Formula

C29H36O16

Molecular Formula

C29H36O16

Molecular Formula

C29H36O16

Num Rotatable Bonds

Molecular Polar Surface Area

266

Fda Maximum Daily Dose (Fdamdd)

0.003

Quantitative Estimate Of Drug Likeness（Qed）

0.072