IngredientID 23082

Isoverbascoside

C29H36O15

Relationship Network

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Herb: 3Ingredient: 1Reference: 3Target: 9Links: 15

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 23082
Core Entity Id: 28844
Source Entity Count: 1
Preferred Name: Isoverbascoside
Name En
Pubchem Id: 6476333
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Formula: C29H36O15
Molecular Weight: 624.5920
Inchikey: FNMHEHXNBNCPCI-QEOJJFGVSA-N
Inchi: InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1
Isomeric Smiles: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O
Cas Id
Ob Score
Mol Logp: -1.0159
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 10
Drug Likeness: 0.0870
Polar Surface Area: 245.0000
Molecular Volume: 388.0000
Alogp: 0.0000

Names

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

Name

Isoacteoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Isoacteoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Isoverbascoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoverbascoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isoacteoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isoverbascoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

isoverbascoside

Role

preferred

Source

ETCM_v2

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-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate

Role

alias

Source

HERB_v2

Preferred

Name

Role

alias

Source

itcmdb_public

Preferred

Name

588LJK42AP

Role

alias

Source

HERB_v2

Preferred

Name

588LJK42AP

Role

alias

Source

itcmdb_public

Preferred

Name

61303-13-7

Role

alias

Source

HERB_v2

Preferred

Name

61303-13-7

Role

alias

Source

itcmdb_public

Preferred

Name

Isoacetoside

Role

alias

Source

itcmdb_public

Preferred

Name

Isoacetoside

Role

alias

Source

HERB_v2

Preferred

Name

Isoacteoside

Role

alias

Source

HERB_v2

Preferred

Name

Isoacteoside

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 729649

Role

alias

Source

itcmdb_public

Preferred

Name

NSC-729649

Role

alias

Source

HERB_v2

Preferred

Name

UNII-588LJK42AP

Role

alias

Source

HERB_v2

Preferred

Name

UNII-588LJK42AP

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Name

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

Role

alias

Source

HERB_v2

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

Name

Isoacteoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

[(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-3,5-Dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-Enoate

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Beta-D-Glucopyranoside, 2-(3,4-Dihydroxyphenyl)Ethyl 3-O-(6-Deoxy-Alpha-L-Mannopyranosyl)-, 6-(3-(3,4-Dihydroxyphenyl)-2-Propenoate), (E)-

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Beta-d-glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-alpha-l-mannopyranosyl)-,6-(3-(3,4-dihydroxyphenyl)-2-propenoate),(e)-

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Isoacteoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

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

Role

preferred

Source

TCMBank

Preferred

Yes

Name

[(2r,3r,4s,5r,6r)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2r,3s,4s,5s,6r)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl (e)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

isoacteoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl ester

Role

alias

Source

TCMBank

Preferred

Name

AC-34939

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS032948356

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL14916503

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Isoacteoside车前子Plantago asiaticaPlantain herb((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate588LJK42AP61303-13-7IsoacetosideNSC 729649NSC-729649UNII-588LJK42AP[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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 medicinalIsoacteoside_Qt[(2R,3R,4S,5R,6R)-6-[2-(3,4-Dihydroxyphenyl)Ethoxy]-3,5-Dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-Trihydroxy-6-Methyl-Tetrahydropyran-2-Yl]Oxy-Tetrahydropyran-2-Yl]Methyl (E)-3-(3,4-Dihydroxyphenyl)Prop-2-EnoateBeta-D-Glucopyranoside, 2-(3,4-Dihydroxyphenyl)Ethyl 3-O-(6-Deoxy-Alpha-L-Mannopyranosyl)-, 6-(3-(3,4-Dihydroxyphenyl)-2-Propenoate), (E)-Beta-d-glucopyranoside,2-(3,4-dihydroxyphenyl)ethyl 3-o-(6-deoxy-alpha-l-mannopyranosyl)-,6-(3-(3,4-dihydroxyphenyl)-2-propenoate),(e)-(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-2-tetrahydropyranyl]methyl esterAC-34939AKOS032948356SCHEMBL14916503[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Cross References

Trusted external identifiers retained for this final record.

Cas

61303-13-7

Herb

HBIN014631HBIN030377HBIN031342HBIN006431HBIN018072HBIN030378

Npass

NPC64141NPC232869

Tcmid

11192

Tcmsp

MOL000155MOL000159MOL007794MOL007795

Sym Map

SMIT02814SMIT24632SMIT02817SMIT09166SMIT09167

Tcm Id

119651196614025140261839321149

Pub Chem

647633373323377167554256438553

Tcmbank

TCMBANKIN010715TCMBANKIN050438TCMBANKIN060208TCMBANKIN015270TCMBANKIN031151

Etcm Ingredient

isoverbascoside

Itcmdb Generated

ITX-INGREDIENT-76E9716AE241ITX-INGREDIENT-95222892D5ECITX-INGREDIENT-FD9A5A63A167

Attributes

Merged source attributes and domain-specific metadata.

Type

Metabolic ingredients

Alog P

In Ch I

InChI=1S/C29H36O15/c1-13-22(35)24(37)25(38)29(42-13)44-27-23(36)20(12-41-21(34)7-4-14-2-5-16(30)18(32)10-14)43-28(26(27)39)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1

Mol Wt

624.5920000000007

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)Oc1(O[H])c([H])c([H])c(\C([H])=C([H])\C(=O)OC([H])([H])[C@]2([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])[C@@]([H])(O[H])[C@]([H])( OC([H])([H])C([H])([H])c4c([H])c([H])c(O[H])c(O[H])c4[H])O2)c([H])c1O[H]

37 Flag

C Count

Mol Log P

-1.0159

N Count

O Count

P Count

S Count

Version

In Ch Ikey

FNMHEHXNBNCPCI-QEOJJFGVSA-N

Ob Score

3.04859;2.80948

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/isoacteoside.mol2

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

0.087

Num Hacceptors

Level1 Name En

dampness-resolving medicinal

Level2 Name En

water-draining and strangury-relieving medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O)O

Molecule Weight

478.49624.65

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O)O

Herb Alias Names

Isoacteoside61303-13-7IsoacetosideUNII-588LJK42AP588LJK42AP[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateNSC-729649NSC 729649((2R,3R,4S,5R,6R)-6-(3,4-Dihydroxyphenethoxy)-3,5-dihydroxy-4-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)methyl (E)-3-(3,4-dihydroxyphenyl)acrylate

Molecular Weight

624.210

Molecular Volume

388

Molecular Weight

624.6 g/mol625

Molecular Formula

C29H36O15

Molecular Formula

C29H36O15

Molecular Formula

C29H36O15

Num Rotatable Bonds

Molecular Polar Surface Area

245

Fda Maximum Daily Dose (Fdamdd)

0.012

Quantitative Estimate Of Drug Likeness（Qed）

0.095