IngredientID 15365

Oraposide

C29H34O15

Relationship Network

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Herb: 10Ingredient: 1Target: 10Links: 20

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 15365
Core Entity Id: 20245
Source Entity Count: 1
Preferred Name: Oraposide
Name En
Pubchem Id: 118701722
Smiles Canonical: CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)O
Molecular Formula: C29H34O15
Molecular Weight: 622.5760
Inchikey: FPOYEEKZOOLVJA-DNBQVIFESA-N
Inchi: InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,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]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O
Cas Id: 145985-09-7
Ob Score: 1.4608
Mol Logp: -0.4794
Num H Donors: 8
Num H Acceptors: 15
Num Rotatable Bonds: 7
Drug Likeness: 0.1110
Polar Surface Area: 234.0000
Molecular Volume: 378.0000
Alogp: 0.0000

Names

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

Name

Crenatoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Crenatoside_Qt

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Orobanchoside

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Crenatoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Crenatoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Crenatoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Crenatoside_Qt

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Crenatoside_qt

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Crenatoside_qt

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Crenatoside‡

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Oraposide

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Oraposide

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Oraposide‡

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Orobanchoside

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Orobanchoside

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Orobanchoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Orobanchoside

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

crenatoside

Role

preferred

Source

TCMBank

Preferred

Yes

Name

crenatoside_qt

Role

preferred

Source

TCMBank

Preferred

Yes

Name

orobanchoside

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

广防风

Role

TCM_name

Source

TCMBank

Preferred

Name

欧列当

Role

TCM_name

Source

TCMBank

Preferred

Name

管花肉苁蓉

Role

TCM_name

Source

TCMBank

Preferred

Name

黄姚

Role

TCM_name

Source

TCMBank

Preferred

Name

GUAN HUA ROU CONG RONG

Role

TCM_name2

Source

TCMBank

Preferred

Name

GUANG FANG FENG

Role

TCM_name2

Source

TCMBank

Preferred

Name

HUANG YAO

Role

TCM_name2

Source

TCMBank

Preferred

Name

OU LIE DANG

Role

TCM_name2

Source

TCMBank

Preferred

Name

Greater Brbomrape

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Indian Epimeredi

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Oriental Buckthorn

Role

TCM_name_en

Source

TCMBank

Preferred

Name

Tubeshaped Flower Cistanche

Role

TCM_name_en

Source

TCMBank

Preferred

Name

1',2'-(3,4-Dihydroxyphenyl-alpha,beta-dioxoethanol)-4'-O-caffeoyl-O-rhamnopyranosyl-1-3-O-glucopyranoside

Role

alias

Source

itcmdb_public

Preferred

Name

1',2'-(3,4-Dihydroxyphenyl-alpha,beta-dioxoethanol)-4'-O-caffeoyl-O-rhamnopyranosyl-1-3-O-glucopyranoside

Role

alias

Source

HERB_v2

Preferred

Name

61276-16-2

Role

alias

Source

itcmdb_public

Preferred

Name

61276-16-2

Role

alias

Source

HERB_v2

Preferred

Name

BDBM50143049

Role

alias

Source

itcmdb_public

Preferred

Name

BDBM50143049

Role

alias

Source

HERB_v2

Preferred

Name

C10481

Role

alias

Source

itcmdb_public

Preferred

Name

C10481

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL451273

Role

alias

Source

HERB_v2

Preferred

Name

CHEMBL451273

Role

alias

Source

itcmdb_public

Preferred

Name

CS-1047106

Role

alias

Source

itcmdb_public

Preferred

Name

CS-1047106

Role

alias

Source

HERB_v2

Preferred

Name

Crenatoside

Role

alias

Source

itcmdb_public

Preferred

Name

Crenatoside

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318667

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID701318667

Role

alias

Source

itcmdb_public

Preferred

Name

HY-N12710

Role

alias

Source

HERB_v2

Preferred

Name

HY-N12710

Role

alias

Source

itcmdb_public

Preferred

Name

[(1R,6S,7S,8R,9R)-4-(3,4-dihydroxyphenyl)-9-(hydroxymethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,5,10-trioxabicyclo[4.4.0]dec-8-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(1R,6S,7S,8R,9R)-4-(3,4-dihydroxyphenyl)-9-(hydroxymethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,5,10-trioxabicyclo[4.4.0]dec-8-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(4aR,6R,7R,8S,8aS)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

HERB_v2

Preferred

Name

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

Role

alias

Source

itcmdb_public

Preferred

Aliases

Additional names normalized into the restored final schema.

CrenatosideCrenatoside_QtOrobanchosideCrenatoside‡Oraposide‡广防风欧列当管花肉苁蓉黄姚GUAN HUA ROU CONG RONGGUANG FANG FENGHUANG YAOOU LIE DANGGreater BrbomrapeIndian EpimerediOriental BuckthornTubeshaped Flower Cistanche1',2'-(3,4-Dihydroxyphenyl-alpha,beta-dioxoethanol)-4'-O-caffeoyl-O-rhamnopyranosyl-1-3-O-glucopyranoside61276-16-2BDBM50143049C10481CHEMBL451273CS-1047106DTXSID701318667HY-N12710[(1R,6S,7S,8R,9R)-4-(3,4-dihydroxyphenyl)-9-(hydroxymethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,5,10-trioxabicyclo[4.4.0]dec-8-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate[(4aR,6R,7R,8S,8aS)-2-(3,4-dihydroxyphenyl)-6-(hydroxymethyl)-8-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3,4a,6,7,8,8a-hexahydro-2H-pyrano[2,3-b][1,4]dioxin-7-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoatebeta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-2-hydroxyethyl-2-O- (6-deoxy-alpha-L-mannopyranosyl)-, 4-(3-(3,4-dihydroxyphenyl)-2-propenoate), (E)-

Cross References

Trusted external identifiers retained for this final record.

Cas

145985-09-7

Herb

HBIN021669HBIN021671HBIN038232HBIN038289

Npass

NPC181655NPC222433NPC274629

Tcmid

16151254014225

Tcmsp

MOL005925MOL007830MOL007831MOL007834

Sym Map

SMIT07615SMIT09192SMIT09193

Pub Chem

1187017224459336152817856441894

Tcmbank

TCMBANKIN007627TCMBANKIN029794TCMBANKIN049177TCMBANKIN049298TCMBANKIN050340TCMBANKIN060239

Etcm Ingredient

Crenatoside‡crenatosideorobanchoside

Itcmdb Generated

ITX-INGREDIENT-17A3D15F2C2EITX-INGREDIENT-416BBFC7C678ITX-INGREDIENT-49601FAFEA76ITX-INGREDIENT-4B1EB51C1568ITX-INGREDIENT-C1AFF36BAE5BITX-INGREDIENT-CF1061B93B86ITX-INGREDIENT-EA17DB3D5D33

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

Alog P

In Ch I

InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20+,22-,23+,24+,25+,26-,27+,28-,29+/m0/s1InChI=1S/C29H34O15/c1-12-22(36)23(37)24(38)28(40-12)44-26-25(43-21(35)7-3-13-2-5-15(31)17(33)8-13)19(10-30)42-29-27(26)41-20(11-39-29)14-4-6-16(32)18(34)9-14/h2-9,12,19-20,22-34,36-38H,10-11H2,1H3/b7-3+/t12-,19+,20?,22-,23+,24+,25+,26-,27-,28-,29+/m0/s1

Mol Wt

622.5760000000005

Cas Id

145985-09-7

Smiles

CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)Oc1(O[H])c([H])c(\C([H])=C([H])/C(O[C@]2([H])[C@@]([H])(C([H])([H])O[H])O[C@@]([H])(OC([H])([H])[C@]([H])(O[H])c3c([H])c(O[H])c(O[H])c([H])c3[H])[C@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@]([H ])(O[H])[C@@]4([H])O[H])[C@]4([H])O[H])[C@@]2([H])O[H])=O)c([H])c([H])c1O[H]

37 Flag

C Count

Mol Log P

-0.4794000000000005

N Count

O Count

P Count

S Count

Version

v1,v2

In Ch Ikey

FPOYEEKZOOLVJA-DNBQVIFESA-NFPOYEEKZOOLVJA-WLLRULDYSA-N

Ob Score

1.4607839891.4607841.4612.7419719012.7419722.742

Suppress

Tcm Name

广防风欧列当管花肉苁蓉黄姚

Tcm Name2

GUAN HUA ROU CONG RONGGUANG FANG FENGHUANG YAOOU LIE DANG

Mol2 Path

/TCM_database/2003_3d_all/6507.mol2/TCM_database/2007_3d_all/04225.mol2/TCM_database/2007_3d_all/04226.mol2/TCM_database/2007_3d_all/16161.mol2

Reference

2448, 4752, 4920459242254878658

Num Hdonors

Tcm Name En

Greater Brbomrape Indian EpimerediOriental BuckthornTubeshaped Flower Cistanche

Num H Donors

Drug Likeness

0.111

Num Hacceptors

Isomeric Smiles

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]3[C@H](OC[C@@H](O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)OC[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]3[C@H](OCC(O3)C4=CC(=C(C=C4)O)O)O[C@@H]([C@H]2OC(=O)/C=C/C5=CC(=C(C=C5)O)O)CO)O)O)O

Molecule Weight

476.47622.63

Num H Acceptors

Canonical Smiles

CC1C(C(C(C(O1)OC2C3C(OCC(O3)C4=CC(=C(C=C4)O)O)OC(C2OC(=O)C=CC5=CC(=C(C=C5)O)O)CO)O)O)O

Herb Alias Names

CHEMBL451273C10481DTXSID701318667[(1R,6S,7S,8R,9R)-4-(3,4-dihydroxyphenyl)-9-(hydroxymethyl)-7-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2,5,10-trioxabicyclo[4.4.0]dec-8-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoateBDBM50143049HY-N12710CS-1047106

Molecular Weight

622.190

Molecular Volume

378384

Molecular Weight

622.57623

Molecular Formula

C29H34O15

Molecular Formula

C29H34O15C29H36O16

Molecular Formula

C29H34O15

Num Rotatable Bonds

Molecular Polar Surface Area

234

Fda Maximum Daily Dose (Fdamdd)

0.0220.0260.055

Quantitative Estimate Of Drug Likeness（Qed）

0.111