IngredientID 33302

Sibirioside a

C21H28O12

Relationship Network

Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.

Click a node to open it in a new tab

Herb: 2Ingredient: 1Links: 2

Arranging relationship network...

Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 33302
Core Entity Id: 40208
Source Entity Count: 1
Preferred Name: Sibirioside a
Name En
Pubchem Id: 6326022
Smiles Canonical: C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O
Molecular Formula: C21H28O12
Molecular Weight: 472.4430
Inchikey: ASHAUBLELZYXKD-ZJKHXSAOSA-N
Inchi: InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
Isomeric Smiles: C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O
Cas Id
Ob Score
Mol Logp: -3.1313
Num H Donors: 7
Num H Acceptors: 12
Num Rotatable Bonds: 8
Drug Likeness: 0.1490
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Sibirioside A

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Sibirioside a

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Sibirioside a

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

sibirioside a

Role

preferred

Source

TCMBank

Preferred

Yes

Name

173046-19-0

Role

alias

Source

HERB_v2

Preferred

Name

173046-19-0

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037515302

Role

alias

Source

itcmdb_public

Preferred

Name

AKOS037515302

Role

alias

Source

HERB_v2

Preferred

Name

CS-0032460

Role

alias

Source

HERB_v2

Preferred

Name

CS-0032460

Role

alias

Source

itcmdb_public

Preferred

Name

DA-57859

Role

alias

Source

itcmdb_public

Preferred

Name

DA-57859

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4223

Role

alias

Source

HERB_v2

Preferred

Name

HY-N4223

Role

alias

Source

itcmdb_public

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

HERB_v2

Preferred

Name

[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate

Role

alias

Source

itcmdb_public

Preferred

Name

斩龙剑

Role

TCM_name

Source

TCMBank

Preferred

Name

ZHAN LONG JIAN

Role

TCM_name2

Source

TCMBank

Preferred

Name

Siberian Veronicastrum

Role

TCM_name_en

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

173046-19-0AKOS037515302CS-0032460DA-57859HY-N4223[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoate斩龙剑ZHAN LONG JIANSiberian Veronicastrum

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN043978

Tcmid

19852

Pub Chem

632602278407241

Tcmbank

TCMBANKIN032491TCMBANKIN054872

Etcm Ingredient

Sibirioside A

Itcmdb Generated

ITX-INGREDIENT-92E42BF2811BITX-INGREDIENT-6389A6C8DE7D

Attributes

Merged source attributes and domain-specific metadata.

In Ch I

InChI=1S/C21H28O12/c22-8-12-16(26)19(29)21(10-23,32-12)33-20-18(28)17(27)15(25)13(31-20)9-30-14(24)7-6-11-4-2-1-3-5-11/h1-7,12-13,15-20,22-23,25-29H,8-10H2/b7-6+/t12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1

Mol Wt

472.4430000000002

Smiles

C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O

Mol Log P

-3.131299999999997

In Ch Ikey

ASHAUBLELZYXKD-ZJKHXSAOSA-N

Tcm Name

斩龙剑

Tcm Name2

ZHAN LONG JIAN

Mol2 Path

/TCM_database/2003_3d_all/7712.mol2

Reference

337

Num Hdonors

Tcm Name En

Siberian Veronicastrum

Drug Likeness

0.149

Num Hacceptors

Isomeric Smiles

C1=CC=C(C=C1)/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O

Canonical Smiles

C1=CC=C(C=C1)C=CC(=O)OCC2C(C(C(C(O2)OC3(C(C(C(O3)CO)O)O)CO)O)O)O

Herb Alias Names

173046-19-0[(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-phenylprop-2-enoateHY-N4223AKOS037515302DA-57859CS-0032460

Molecular Weight

472.160

Molecular Weight

472.4 g/mol

Molecular Formula

C21H28O12

Molecular Formula

C21H28O12

Molecular Formula

C21H28O12

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.000

Quantitative Estimate Of Drug Likeness（Qed）

0.149