IngredientID 9426

Acteoside

C29H36O15

Relationship Network

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Experiment: 1Herb: 12Ingredient: 1Reference: 11Target: 12Links: 36

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 9426
Core Entity Id: 13643
Source Entity Count: 1
Preferred Name: Acteoside
Name En
Pubchem Id: 10258386
Smiles Canonical: CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Molecular Formula: C29H36O15
Molecular Weight: 624.5920
Inchikey: FBSKJMQYURKNSU-ATNHWWIESA-N
Inchi: InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,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(O1)O[C@@H]2[C@H]([C@@H](O[C@H](C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O
Cas Id: 61276-17-3
Ob Score: 1.5609
Mol Logp: -1.0159
Num H Donors: 9
Num H Acceptors: 15
Num Rotatable Bonds: 10
Drug Likeness: 0.0870
Polar Surface Area: 236.0000
Molecular Volume: 383.0000
Alogp: 0.0000

Names

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

Name

Acetoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acteoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acteroside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Kusaginin _Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Acetoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acetoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acetoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acteoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acteoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Acteoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acteoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acteoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acteoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acteoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acteoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Acteroside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Acteroside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Acteroside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Acteroside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Acteroside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kusaginin _Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Kusaginin _qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Kusaginin _qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Verbascoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Verbascoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

acetoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

acteoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

kusaginin _qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

干地黄;肉苁蓉;大车前;毛泡桐;车前

Role

TCM_name

Source

TCMBank

Preferred

Name

粗壮女贞

Role

TCM_name

Source

TCMBank

Preferred

Name

肉苁蓉

Role

TCM_name

Source

TCMBank

Preferred

Name

连翘;地中海毛蕊花;球花醉鱼草;密蒙花

Role

TCM_name

Source

TCMBank

Preferred

Name

CU ZHUANG NV ZHEN

Role

TCM_name2

Source

TCMBank

Preferred

Name

GAN DI HUANG;ROU CONG RONG;DA CHE QIAN;MAO PAO TONG;CHE QIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

LIAN QIAO;DI ZHONG HAI MAO RUI HUA;QIU HUA ZUI YU CAO;MI MENG HUA

Role

TCM_name2

Source

TCMBank

Preferred

Name

Adhesive Rehmannia Dried Root;DesertIiving Cistanche;Rippleseed Plantain ;Royal Paulownia ;Asiatic PIantain

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Desertliving Cistanche

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Forsythia sp;Mediterranean Mullein;Orange-ba 1 1-tree ;Pale Butterflybush

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Japanese Privet

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(B864379)

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]

Role

alias

Source

TCMBank

Preferred

Name

22323-52-0

Role

alias

Source

TCMBank

Preferred

Name

27625-92-9

Role

alias

Source

TCMBank

Preferred

Name

61276-17-3

Role

alias

Source

HERB_v2

Preferred

Name

61276-17-3

Role

alias

Source

TCMBank

Preferred

Name

61276-17-3

Role

alias

Source

itcmdb_public

Preferred

Name

AC-6026

Role

alias

Source

TCMBank

Preferred

Name

AIDS030638

Role

alias

Source

TCMBank

Preferred

Name

AKOS015965213

Role

alias

Source

TCMBank

Preferred

Name

Acteoside

Role

alias

Source

TCMBank

Preferred

Name

Acteoside

Role

alias

Source

itcmdb_public

Preferred

Name

Acteoside

Role

alias

Source

HERB_v2

Preferred

Name

BC216166

Role

alias

Source

TCMBank

Preferred

Name

C10501

Role

alias

Source

TCMBank

Preferred

Name

Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-

Role

alias

Source

TCMBank

Preferred

Name

Kusaginin

Role

alias

Source

HERB_v2

Preferred

Name

Kusaginin

Role

alias

Source

itcmdb_public

Preferred

Name

Kusaginin

Role

alias

Source

TCMBank

Preferred

Name

MFCD00221751

Role

alias

Source

HERB_v2

Preferred

Name

MFCD00221751

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 603831

Role

alias

Source

HERB_v2

Preferred

Name

NSC 603831

Role

alias

Source

itcmdb_public

Preferred

Name

NSC 603831

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL18826154

Role

alias

Source

TCMBank

Preferred

Name

SCHEMBL24452036

Role

alias

Source

itcmdb_public

Preferred

Name

SCHEMBL24452036

Role

alias

Source

HERB_v2

Preferred

Name

TJC 160

Role

alias

Source

HERB_v2

Preferred

Name

TJC 160

Role

alias

Source

itcmdb_public

Preferred

Name

UNII-3TGX09BD5B

Role

alias

Source

HERB_v2

Preferred

Name

UNII-3TGX09BD5B

Role

alias

Source

itcmdb_public

Preferred

Name

Verbacoside

Role

alias

Source

HERB_v2

Preferred

Name

Verbacoside

Role

alias

Source

itcmdb_public

Preferred

Name

Verbascoside

Role

alias

Source

TCMBank

Preferred

Name

Verbascoside

Role

alias

Source

itcmdb_public

Preferred

Name

Verbascoside

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

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

Role

alias

Source

TCMBank

Preferred

Name

acetoside

Role

alias

Source

HERB_v2

Preferred

Name

acetoside

Role

alias

Source

itcmdb_public

Preferred

Name

liguPurpuroside A_qt

Role

alias

Source

TCMBank

Preferred

Name

liguPurpuroside A_qt

Role

alias

Source

HERB_v2

Preferred

Name

liguPurpuroside A_qt

Role

alias

Source

itcmdb_public

Preferred

Name

13.补虚药(60-62)

Role

level1_name

Source

TCMBank

Preferred

Name

tonifying and replenishing medicinal

Role

level1_name_en

Source

TCMBank

Preferred

Name

2.补阳药(22-23)

Role

level2_name

Source

TCMBank

Preferred

Name

yang-tonifying medicinal

Role

level2_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

AcetosideActeoside_QtActerosideKusaginin _QtVerbascoside干地黄;肉苁蓉;大车前;毛泡桐;车前粗壮女贞肉苁蓉连翘;地中海毛蕊花;球花醉鱼草;密蒙花CU ZHUANG NV ZHENGAN DI HUANG;ROU CONG RONG;DA CHE QIAN;MAO PAO TONG;CHE QIANLIAN QIAO;DI ZHONG HAI MAO RUI HUA;QIU HUA ZUI YU CAO;MI MENG HUAAdhesive Rehmannia Dried Root;DesertIiving Cistanche;Rippleseed Plantain ;Royal Paulownia ;Asiatic PIantainDesertliving CistancheForsythia sp;Mediterranean Mullein;Orange-ba 1 1-tree ;Pale ButterflybushJapanese Privet(B864379)(E)-3-(3,4-dihydroxyphenyl)acrylic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-methylol-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] ester(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-tetrahydropyranyl]oxy]-3-tetrahydropyranyl] ester.beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl3-O-(6-deoxy-.alpha.-L-mannopyranosyl)-, 4-[(2E)-3-(3,4-dihydroxyphenyl)-2-propenoate]22323-52-027625-92-961276-17-3AC-6026AIDS030638AKOS015965213BC216166C10501Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-beta-D-KusagininMFCD00221751NSC 603831SCHEMBL18826154SCHEMBL24452036TJC 160UNII-3TGX09BD5BVerbacoside[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-oxan-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,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateliguPurpuroside A_qt13.补虚药(60-62)tonifying and replenishing medicinal2.补阳药(22-23)yang-tonifying medicinal

Cross References

Trusted external identifiers retained for this final record.

Cas

61276-17-3

Hit

C0853

Herb

HBIN014426HBIN014630HBIN014632HBIN014633HBIN032381

Npass

NPC197316NPC214208NPC253507

Tcmid

2306433066580

Tcmsp

MOL003333MOL006549MOL007779

Sym Map

SMIT00176SMIT08153SMIT09154SMIT14176SMIT22146

Tcm Id

1181811819209767170

Pub Chem

102583861322749463540095281800545901090474101

Tcmbank

TCMBANKIN003618TCMBANKIN008258TCMBANKIN030763TCMBANKIN036823TCMBANKIN039769TCMBANKIN040176TCMBANKIN054993TCMBANKIN057532

Etcm Ingredient

ActeosideActeroside

Itcmdb Generated

ITX-INGREDIENT-44D7C43E7A8EITX-INGREDIENT-54947DBD1BD0ITX-INGREDIENT-7DF16283B23DITX-INGREDIENT-999A9CA444D5ITX-INGREDIENT-A9A4DF3E36A3ITX-INGREDIENT-C06F2C66D371ITX-INGREDIENT-FC71A89E02D2

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients,Other ingredients,Metabolic ingredientsOther ingredients

Alog P

In Ch I

InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1InChI=1S/C29H36O15/c1-13-22(36)23(37)24(38)29(41-13)44-27-25(39)28(40-9-8-15-3-6-17(32)19(34)11-15)42-20(12-30)26(27)43-21(35)7-4-14-2-5-16(31)18(33)10-14/h2-7,10-11,13,20,22-34,36-39H,8-9,12H2,1H3/b7-4+/t13-,20-,22-,23+,24+,25+,26?,27+,28+,29?/m0/s1

Mol Wt

624.5920000000008

Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OO([H])c1c([H])c([H])c(\C([H])=C([H])/C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]4([H])[C@@]([H])(O[ H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)c([H])c1O[H][C@@]1([H])(OC(=O)\C([H])=C([H])\c2c([H])c([H])c(O[H])c(O[H])c2[H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O3)[C@@]([H])(O[H])[C@]([H])(OC([H])([H] )C([H])([H])c4c([H])c([H])c(O[H])c(O[H])c4[H])O[C@]1([H])C([H])([H])O[H]c1(O[H])c(O[H])c([H])c(\C([H])=C([H])\C(C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])O[H])O[C@]([H])(OC([H])([H])C([H])([H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@@]([H])(O[H])[C@]2([H])O[C@@]4([H])[C@]([ H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])O4)=O)c([H])c1[H]c1(O[H])c([H])c(\C([H])=C([H])\C(=O)O[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])C([H])([H])c3c([H])c([H])c(O[H])c(O[H])c3[H])[C@]([H])(O[H])[C@@]2([H])O[C@@]4([H])[C@]([H])(O[H])[C@] ([H])(O[H])[C@@]([H])(O[H])[C@]([H])(C([H])([H])[H])O4)c([H])c([H])c1O[H]

37 Flag

C Count

2930

Mol Log P

-1.0159

N Count

O Count

1415

P Count

S Count

Version

v1,v2v2

In Ch Ikey

FBSKJMQYURKNSU-ATNHWWIESA-NFBSKJMQYURKNSU-ZLSOWSIRSA-N

Ob Score

1.5609211.5609212751.5612.9412.9413858582.941386

Suppress

Tcm Name

干地黄;肉苁蓉;大车前;毛泡桐;车前粗壮女贞肉苁蓉连翘;地中海毛蕊花;球花醉鱼草;密蒙花马鞭草

Tcm Name2

CU ZHUANG NV ZHENGAN DI HUANG;ROU CONG RONG;DA CHE QIAN;MAO PAO TONG;CHE QIANLIAN QIAO;DI ZHONG HAI MAO RUI HUA;QIU HUA ZUI YU CAO;MI MENG HUA

Mol2 Path

/TCM_database/13.补虚药(60-62)/2.补阳药(22-23)/肉苁蓉/3D/acteoside.mol2/TCM_database/2003_3d_all/173.mol2/TCM_database/2003_3d_all/8828.mol2/TCM_database/2007_3d_all/00580.mol2/TCM_database/22.截虐药(1-4)/马鞭草/structure/Verbascoside.mol2

Reference

2, 529, 628, 629, 658, 660, 2577, 2589, 3827, 4211, 4508, 4698, 4920, 5009, 5346, 5370, 5020, 5449, 5458, 5508, 55222, 529, 628, 629, 660658

Num Hdonors

Tcm Name En

Adhesive Rehmannia Dried Root;DesertIiving Cistanche;Rippleseed Plantain ;Royal Paulownia ;Asiatic PIantainDesertliving CistancheForsythia sp;Mediterranean Mullein;Orange-ba 1 1-tree ;Pale Butterflybush Japanese PrivetVerbena officinalis

Level1 Name

13.补虚药(60-62)22.截虐药(1-4)

Level2 Name

2.补阳药(22-23)

Num H Donors

Drug Likeness

0.087

Num Hacceptors

Level1 Name En

anti-malaria medicinaltonifying and replenishing medicinal

Level2 Name En

yang-tonifying medicinal

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@H](C2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)OC[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]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O

Molecule Weight

478.49624.65

Num H Acceptors

1415

Canonical Smiles

CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=CC(=C(C=C4)O)O)O)O)O)O

Herb Alias Names

VerbascosideActeoside61276-17-3KusagininTJC 160VerbacosideNSC 603831TJC-160UNII-3TGX09BD5B

Molecular Weight

624.210

Molecular Volume

383396

Molecular Weight

623624.59624.6 g/mol625

Molecule Formula

C29H36O15

Molecular Formula

C29H36O15

Molecular Formula

C29H36O15C30H38O14

Molecular Formula

C29H36O15

Num Rotatable Bonds

Molecular Polar Surface Area

236245

Fda Maximum Daily Dose (Fdamdd)

0.0080.009

Quantitative Estimate Of Drug Likeness（Qed）

0.087