IngredientID 11352

Arillanin b

C22H30O14

Relationship Network

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Herb: 3Ingredient: 1Links: 3

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 11352
Core Entity Id: 15785
Source Entity Count: 1
Preferred Name: Arillanin b
Name En
Pubchem Id: 6326020
Smiles Canonical: COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O
Molecular Formula: C22H30O14
Molecular Weight: 518.4680
Inchikey: ZPEADZHVGOCGKH-YQTDNFGYSA-N
Inchi: InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1
Isomeric Smiles: COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O
Cas Id
Ob Score
Mol Logp: -3.4171
Num H Donors: 8
Num H Acceptors: 14
Num Rotatable Bonds: 9
Drug Likeness: 0.1180
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sibiricose A5

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Arillanin B

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Arillanin B

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Arillanin b

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Arillanin b

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Sibiricose A5

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sibiricose A5

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Sibiricose a5

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sibiricose a5

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sibiricose a5

Role

preferred

Source

TCMBank

Preferred

Yes

Name

西伯利亚远志

Role

TCM_name

Source

TCMBank

Preferred

Name

XI BO LI YA YUAN ZHI

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siberian Milkwort

Role

TCM_name_en

Source

TCMBank

Preferred

Name

(2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE

Role

alias

Source

itcmdb_public

Preferred

Name

(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

Role

alias

Source

HERB_v2

Preferred

Name

(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate

Role

alias

Source

itcmdb_public

Preferred

Name

107912-97-0

Role

alias

Source

HERB_v2

Preferred

Name

107912-97-0

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:189459

Role

alias

Source

itcmdb_public

Preferred

Name

CHEBI:189459

Role

alias

Source

HERB_v2

Preferred

Name

DTXSID301347739

Role

alias

Source

itcmdb_public

Preferred

Name

DTXSID301347739

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2167

Role

alias

Source

HERB_v2

Preferred

Name

HY-N2167

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00384564-01

Role

alias

Source

HERB_v2

Preferred

Name

NCGC00384564-01

Role

alias

Source

itcmdb_public

Preferred

Name

Sibiricose A5

Role

alias

Source

itcmdb_public

Preferred

Name

Sibiricose A5

Role

alias

Source

HERB_v2

Preferred

Name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

sibiricose a5

Role

alias

Source

TCMBank

Preferred

Name

Sucrose,9ci,8ci; 3'-o-(4-hydroxy-3-methoxy-e-cinnamoyl)

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

sucrose,9ci,8ci; 3'-o-(4-hydroxy-3-methoxy-e-cinnamoyl)

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

Sibiricose A5西伯利亚远志XI BO LI YA YUAN ZHISiberian Milkwort(2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATE(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylate107912-97-0CHEBI:189459DTXSID301347739HY-N2167NCGC00384564-01[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoateSucrose,9ci,8ci; 3'-o-(4-hydroxy-3-methoxy-e-cinnamoyl)

Cross References

Trusted external identifiers retained for this final record.

Cas

107912-97-0

Herb

HBIN016742HBIN043972HBIN045083

Npass

NPC202258NPC21836

Tcmid

168225293

Sym Map

SMIT26793

Tcm Id

721

Pub Chem

6326020

Tcmbank

TCMBANKIN037026TCMBANKIN041307TCMBANKIN061580TCMBANKIN027688

Etcm Ingredient

Arillanin BSibiricose A5

Itcmdb Generated

ITX-INGREDIENT-017908662878ITX-INGREDIENT-B302F28ACC6BITX-INGREDIENT-D8D6083FBEE5ITX-INGREDIENT-DF358C5978E3

Attributes

Merged source attributes and domain-specific metadata.

Type

Blood ingredients

In Ch I

InChI=1S/C22H30O14/c1-32-12-6-10(2-4-11(12)26)3-5-15(27)34-20-17(29)14(8-24)35-22(20,9-25)36-21-19(31)18(30)16(28)13(7-23)33-21/h2-6,13-14,16-21,23-26,28-31H,7-9H2,1H3/b5-3+/t13-,14-,16-,17-,18+,19-,20+,21-,22+/m1/s1

Mol Wt

518.4680000000002

Smiles

COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O

Mol Log P

-3.417099999999997

Version

In Ch Ikey

ZPEADZHVGOCGKH-YQTDNFGYSA-N

Suppress

Tcm Name

西伯利亚远志

Tcm Name2

XI BO LI YA YUAN ZHI

Mol2 Path

/TCM_database/2007_3d_all/01682.mol2

Reference

691691, 2184

Num Hdonors

Tcm Name En

Siberian Milkwort

Drug Likeness

0.118

Num Hacceptors

Isomeric Smiles

COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]2[C@@H]([C@H](O[C@@]2(CO)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O

Canonical Smiles

COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)CO)O)O)O)CO)O)O

Herb Alias Names

Sibiricose A5107912-97-0[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate(2S,3S,4R,5R)-4-Hydroxy-2,5-bis(hydroxymethyl)-2-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)tetrahydrofuran-3-yl (E)-3-(4-hydroxy-3-methoxyphenyl)acrylateSibiricoseA5CHEBI:189459DTXSID301347739(2S,3S,4R,5R)-4-HYDROXY-2,5-BIS(HYDROXYMETHYL)-2-{[(2R,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}OXOLAN-3-YL (2E)-3-(4-HYDROXY-3-METHOXYPHENYL)PROP-2-ENOATEHY-N2167NCGC00384564-01

Molecular Weight

518.160

Molecular Weight

518.5 g/mol

Molecule Formula

C22H30O14

Molecular Formula

C22H30O14

Molecular Formula

C22H30O14

Molecular Formula

C22H30O14

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.0010.004

Quantitative Estimate Of Drug Likeness（Qed）

0.118